How to run at a higher temperature
- you will need the freqchk utility
- the G16 link is here
- first take your optimised geometry and run a frequency analysis
- this will be at the default of 298.150 Kelvin
- make sure you save the checkpoint file
- run freqchk, you will input the frequency checkpoint file and have to answer some interactive prompts
- freqchk file.fchk
- to output to a file add the option "-o file"
- freqchk file.fchk -o file.out
- if a memory error comes up
- set the memory command
- GAUSS_MEMDEF=8000MW freqchk file.fck
- use as a guide the amount of memory suggested in the failed job
- GAUSS_MEMDEF is given in MW, 1MW is about 8MB
- if you just return through the scaling correction will NOT be applied, you must put the zero in
- here is an example input, this will print to the screen the whole thermochemistry section
- I have asked for 550ºC at 1atm
- note that a simple return will not work, you must enter 0 for the default options
freqchk c2o5_1h2ob_optf.chk
Write Hyperchem files? n
Temperature (K)? [0=>298.15] 823.15
Pressure (Atm)? [0=>1 atm] 0
Scale factor for frequencies during thermochemistry? [0=>1/1.12] 0
Do you want to use the default isotope masses? [Y]: y
Project out gradient direction? [N]
---------------------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
---------------------------------------------------------------------
1 6 -1.213872 0.030248 -0.065227
2 8 -1.673760 -0.467431 0.969669
3 8 -1.682113 0.830158 -0.884443
4 8 0.102774 -0.551527 -0.478293
5 6 1.286831 0.029090 -0.078590
6 8 1.250877 1.059650 0.642397
7 8 2.318247 -0.571643 -0.504353
8 8 4.047076 1.192522 0.722500
9 1 3.132838 1.481213 0.928249
10 1 3.733542 0.425861 0.188305
---------------------------------------------------------------------
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 8 and mass 15.99491
Atom 7 has atomic number 8 and mass 15.99491
Atom 8 has atomic number 8 and mass 15.99491
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Project out gradient direction? [N] n
Stoichiometry C2H2O6(2-)
Framework group C1[X(C2H2O6)]
Deg. of freedom 24
Full point group C1 NOp 1
Recovering previously computed normal modes.
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 20.5294 62.8223 92.2933
Red. masses -- 14.1699 14.6805 13.2332
Frc consts -- 0.0035 0.0341 0.0664
IR Inten -- 0.2668 0.2179 0.7319
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.02 -0.03 0.00 -0.08 0.12 -0.00 0.00 -0.00
2 8 0.44 0.20 0.25 -0.12 -0.06 0.08 -0.08 0.35 0.12
3 8 -0.44 -0.31 -0.10 0.12 -0.06 0.09 0.08 -0.23 -0.28
4 8 -0.00 0.23 -0.33 0.00 -0.18 0.26 0.00 -0.14 0.20
5 6 -0.00 0.06 -0.08 -0.00 0.15 -0.22 -0.00 -0.02 0.03
6 8 -0.00 0.04 -0.06 -0.00 0.34 -0.49 0.00 -0.25 0.36
7 8 0.00 -0.02 0.02 -0.00 0.19 -0.28 -0.00 0.31 -0.44
8 8 0.00 -0.19 0.27 0.00 -0.27 0.38 0.00 -0.02 0.03
9 1 0.00 -0.13 0.19 0.00 -0.06 0.08 0.00 -0.17 0.25
10 1 0.00 -0.15 0.21 0.00 -0.13 0.19 -0.00 0.17 -0.25
4 5 6
A A A
Frequencies -- 97.4866 192.2745 250.4679
Red. masses -- 9.8122 9.3888 7.1589
Frc consts -- 0.0549 0.2045 0.2646
IR Inten -- 2.3358 2.4391 15.2759
Atom AN X Y Z X Y Z X Y Z
1 6 -0.10 -0.08 -0.06 -0.17 0.01 0.01 -0.04 -0.01 -0.01
2 8 -0.15 -0.17 -0.12 -0.24 -0.07 -0.06 -0.01 0.06 0.04
3 8 -0.15 -0.17 -0.11 -0.24 -0.08 -0.05 -0.01 0.06 0.04
4 8 0.03 0.13 0.09 -0.05 0.17 0.12 -0.11 -0.16 -0.11
5 6 -0.02 0.20 0.14 0.12 -0.03 -0.02 -0.12 -0.09 -0.06
6 8 -0.03 0.19 0.13 0.43 -0.01 -0.01 -0.22 -0.10 -0.07
7 8 0.00 0.21 0.15 -0.05 -0.22 -0.15 -0.04 -0.00 -0.00
8 8 0.36 -0.29 -0.20 0.14 0.22 0.15 0.46 0.19 0.13
9 1 0.56 0.09 0.06 -0.06 -0.14 -0.10 0.52 0.29 0.20
10 1 -0.12 -0.18 -0.13 0.61 0.13 0.09 0.33 0.22 0.15
7 8 9
A A A
Frequencies -- 416.6387 506.0905 519.5095
Red. masses -- 12.6642 1.0321 1.0799
Frc consts -- 1.2952 0.1558 0.1717
IR Inten -- 47.7785 0.9851 72.6896
Atom AN X Y Z X Y Z X Y Z
1 6 -0.26 0.10 0.07 -0.00 0.00 -0.00 -0.01 -0.00 -0.00
2 8 -0.30 0.14 0.03 0.00 0.00 -0.00 -0.00 0.01 0.00
3 8 -0.30 0.08 0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00
4 8 0.17 -0.17 -0.12 0.00 -0.00 0.00 0.01 -0.01 -0.01
5 6 0.22 -0.13 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00
6 8 -0.00 -0.15 -0.10 -0.00 -0.02 0.02 -0.04 0.01 0.01
7 8 0.54 0.16 0.11 0.00 0.02 -0.02 0.02 0.04 0.03
8 8 -0.07 -0.06 -0.04 0.00 -0.00 0.01 0.01 -0.00 -0.00
9 1 0.05 0.16 0.11 -0.01 0.42 -0.63 -0.29 -0.55 -0.36
10 1 -0.38 -0.00 -0.00 0.01 -0.38 0.53 0.67 -0.14 -0.12
10 11 12
A A A
Frequencies -- 565.6790 648.4874 734.6435
Red. masses -- 15.3221 14.8622 14.8692
Frc consts -- 2.8887 3.6825 4.7281
IR Inten -- 0.0595 5.0815 82.2881
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.19 0.27 -0.16 -0.36 -0.25 0.26 -0.22 -0.15
2 8 -0.44 0.05 0.27 0.02 0.14 0.07 -0.19 0.28 -0.16
3 8 0.44 -0.27 0.04 0.02 0.11 0.11 -0.19 -0.05 0.32
4 8 -0.00 0.33 -0.47 -0.14 -0.43 -0.30 0.42 -0.13 -0.09
5 6 -0.00 0.09 -0.12 -0.14 0.11 0.08 0.20 0.17 0.12
6 8 0.00 -0.00 0.01 0.51 0.14 0.09 -0.21 0.22 0.15
7 8 -0.00 -0.03 0.04 -0.17 0.23 0.16 -0.19 -0.29 -0.20
8 8 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.01 0.00
9 1 0.00 0.02 -0.03 -0.04 -0.03 -0.02 0.05 0.08 0.06
10 1 -0.00 -0.06 0.08 -0.06 0.01 0.01 0.06 -0.00 -0.00
13 14 15
A A A
Frequencies -- 808.1192 811.5581 857.1822
Red. masses -- 14.2543 6.8555 13.2959
Frc consts -- 5.4846 2.6603 5.7559
IR Inten -- 393.1073 2.1250 33.4485
Atom AN X Y Z X Y Z X Y Z
1 6 0.63 -0.14 -0.10 -0.00 0.00 0.00 -0.29 -0.59 -0.42
2 8 -0.11 0.20 -0.26 0.01 0.00 0.00 0.10 0.10 0.16
3 8 -0.11 -0.18 0.28 -0.01 0.00 -0.00 0.10 0.18 0.04
4 8 -0.40 0.15 0.11 0.00 -0.08 0.11 -0.20 0.27 0.19
5 6 -0.02 -0.06 -0.05 -0.00 0.37 -0.53 0.22 0.04 0.03
6 8 0.08 -0.20 -0.14 0.00 -0.10 0.14 -0.17 -0.02 -0.01
7 8 0.09 0.20 0.14 0.00 -0.10 0.14 0.23 -0.12 -0.08
8 8 -0.01 -0.01 -0.01 -0.00 0.03 -0.04 -0.01 -0.01 -0.00
9 1 -0.01 -0.02 -0.01 0.00 -0.26 0.37 0.02 0.04 0.03
10 1 0.02 -0.01 0.00 0.00 -0.31 0.44 0.04 -0.01 -0.01
16 17 18
A A A
Frequencies -- 895.4398 998.3840 1240.5297
Red. masses -- 1.1552 14.4634 14.0074
Frc consts -- 0.5457 8.4940 12.7006
IR Inten -- 174.8503 357.3124 846.6892
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.00 0.00 -0.19 -0.18 -0.13 0.37 -0.09 -0.06
2 8 0.00 0.00 -0.00 0.02 0.11 -0.04 -0.18 -0.18 0.36
3 8 -0.00 0.00 -0.00 0.02 0.00 0.12 -0.18 0.28 -0.29
4 8 0.00 -0.01 0.01 0.54 0.25 0.17 0.07 -0.04 -0.03
5 6 -0.00 0.04 -0.06 -0.37 -0.16 -0.11 0.42 0.17 0.12
6 8 0.00 -0.02 0.03 0.08 -0.32 -0.23 -0.03 -0.25 -0.18
7 8 0.00 -0.02 0.03 -0.26 0.21 0.15 -0.28 0.13 0.09
8 8 0.00 -0.04 0.05 0.03 0.01 0.01 -0.02 -0.01 -0.01
9 1 -0.00 0.37 -0.53 -0.06 -0.10 -0.07 0.06 0.09 0.06
10 1 -0.00 0.43 -0.62 -0.11 0.02 0.02 0.13 -0.01 -0.01
19 20 21
A A A
Frequencies -- 1397.4843 1632.2012 1778.1923
Red. masses -- 13.0543 12.3241 1.0909
Frc consts -- 15.0210 19.3443 2.0324
IR Inten -- 147.6783 511.9335 313.1955
Atom AN X Y Z X Y Z X Y Z
1 6 -0.40 0.15 0.11 0.01 -0.04 -0.03 -0.00 0.00 0.00
2 8 0.15 0.09 -0.25 -0.01 0.00 0.02 0.00 0.00 -0.00
3 8 0.15 -0.21 0.17 -0.01 0.02 -0.00 0.00 -0.00 0.00
4 8 -0.11 -0.04 -0.03 -0.01 0.05 0.03 0.01 0.00 0.00
5 6 0.59 0.20 0.14 0.37 -0.64 -0.45 -0.02 -0.01 -0.01
6 8 -0.05 -0.21 -0.15 -0.04 0.28 0.20 0.01 0.00 0.00
7 8 -0.27 0.10 0.07 -0.22 0.16 0.11 0.00 0.00 0.00
8 8 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 -0.02 -0.02
9 1 0.06 0.11 0.08 -0.04 0.10 0.07 0.30 0.51 0.35
10 1 0.12 -0.01 -0.01 -0.11 0.11 0.08 0.70 -0.13 -0.10
22 23 24
A A A
Frequencies -- 1808.1228 3430.6082 3563.9782
Red. masses -- 12.8976 1.0726 1.0523
Frc consts -- 24.8436 7.4375 7.8753
IR Inten -- 640.9044 198.5147 427.0009
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.50 -0.72 0.00 -0.00 -0.00 -0.00 0.00 0.00
2 8 -0.11 -0.14 0.28 -0.00 0.00 0.00 0.00 0.00 -0.00
3 8 0.11 -0.22 0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00
4 8 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00
5 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00
6 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00
7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00
8 8 0.00 -0.00 0.00 -0.01 0.05 0.04 -0.05 0.00 0.00
9 1 -0.00 0.00 -0.01 0.36 -0.10 -0.07 0.81 -0.35 -0.25
10 1 -0.00 0.01 -0.01 -0.22 -0.74 -0.51 0.04 0.32 0.22
-------------------
- Thermochemistry -
-------------------
Temperature 823.150 Kelvin. Pressure 1.00000 Atm.
Thermochemistry will use frequencies scaled by 0.8929.
Molecular mass: 121.98514 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 364.263281882.503781954.23078
X 0.98717 -0.15965 0.00403
Y 0.13310 0.80852 -0.57322
Z 0.08825 0.56640 0.81939
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.23778 0.04601 0.04432
Rotational constants (GHZ): 4.95450 0.95869 0.92350
Zero-point vibrational energy 124586.4 (Joules/Mol)
29.77686 (Kcal/Mol)
Warning -- explicit consideration of 22 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 26.37 80.70 118.56 125.23 247.00
(Kelvin) 321.76 535.22 650.14 667.37 726.68
833.06 943.74 1038.13 1042.55 1101.16
1150.30 1282.55 1593.61 1795.24 2096.76
2284.31 2322.75 4407.04 4578.37
Zero-point correction= 0.047452 (Hartree/Particle)
Thermal correction to Energy= 0.088619
Thermal correction to Enthalpy= 0.091226
Thermal correction to Gibbs Free Energy= -0.088970
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 55.609 44.191 137.368
Electronic 0.000 0.000 0.000
Translational 2.454 2.981 45.356
Rotational 2.454 2.981 31.712
Vibrational 50.702 38.229 60.301
Vibration 1 1.636 1.987 8.825
Vibration 2 1.637 1.986 6.603
Vibration 3 1.639 1.984 5.840
Vibration 4 1.639 1.983 5.731
Vibration 5 1.648 1.972 4.387
Vibration 6 1.657 1.962 3.866
Vibration 7 1.693 1.919 2.877
Vibration 8 1.720 1.887 2.507
Vibration 9 1.724 1.882 2.458
Vibration 10 1.741 1.863 2.298
Vibration 11 1.773 1.826 2.046
Vibration 12 1.811 1.783 1.821
Vibration 13 1.847 1.744 1.653
Vibration 14 1.849 1.742 1.645
Vibration 15 1.873 1.716 1.551
Vibration 16 1.894 1.693 1.476
Vibration 17 1.954 1.630 1.295
Vibration 18 2.117 1.468 0.958
Vibration 19 2.238 1.357 0.790
Vibration 20 2.437 1.188 0.592
Vibration 21 2.572 1.085 0.495
Vibration 22 2.600 1.064 0.477
Q Log10(Q) Ln(Q)
Total Bot 0.664801D+15 14.822692 34.130509
Total V=0 0.535078D+23 22.728417 52.334115
Vib (Bot) 0.521425D+00 -0.282809 -0.651191
Vib (Bot) 1 0.312111D+02 1.494309 3.440774
Vib (Bot) 2 0.101957D+02 1.008416 2.321963
Vib (Bot) 3 0.693678D+01 0.841158 1.936837
Vib (Bot) 4 0.656659D+01 0.817340 1.881995
Vib (Bot) 5 0.332012D+01 0.521154 1.200001
Vib (Bot) 6 0.254209D+01 0.405190 0.932985
Vib (Bot) 7 0.151119D+01 0.179320 0.412900
Vib (Bot) 8 0.123380D+01 0.091245 0.210100
Vib (Bot) 9 0.120027D+01 0.079280 0.182549
Vib (Bot) 10 0.109678D+01 0.040121 0.092382
Vib (Bot) 11 0.947161D+00 -0.023576 -0.054287
Vib (Bot) 12 0.826221D+00 -0.082904 -0.190893
Vib (Bot) 13 0.742709D+00 -0.129181 -0.297451
Vib (Bot) 14 0.739154D+00 -0.131265 -0.302248
Vib (Bot) 15 0.694572D+00 -0.158283 -0.364459
Vib (Bot) 16 0.660522D+00 -0.180113 -0.414725
Vib (Bot) 17 0.581208D+00 -0.235668 -0.542646
Vib (Bot) 18 0.443888D+00 -0.352727 -0.812183
Vib (Bot) 19 0.378844D+00 -0.421540 -0.970632
Vib (Bot) 20 0.303587D+00 -0.517717 -1.192088
Vib (Bot) 21 0.266291D+00 -0.574644 -1.323166
Vib (Bot) 22 0.259357D+00 -0.586103 -1.349551
Vib (V=0) 0.419679D+08 7.622917 17.552415
Vib (V=0) 1 0.317151D+02 1.501266 3.456793
Vib (V=0) 2 0.107079D+02 1.029705 2.370984
Vib (V=0) 3 0.745478D+01 0.872435 2.008855
Vib (V=0) 4 0.708560D+01 0.850376 1.958064
Vib (V=0) 5 0.385756D+01 0.586312 1.350034
Vib (V=0) 6 0.309079D+01 0.490070 1.128427
Vib (V=0) 7 0.209176D+01 0.320512 0.738007
Vib (V=0) 8 0.183126D+01 0.262751 0.605007
Vib (V=0) 9 0.180025D+01 0.255333 0.587926
Vib (V=0) 10 0.170538D+01 0.231821 0.533787
Vib (V=0) 11 0.157103D+01 0.196186 0.451734
Vib (V=0) 12 0.146573D+01 0.166055 0.382356
Vib (V=0) 13 0.139533D+01 0.144677 0.333131
Vib (V=0) 14 0.139238D+01 0.143759 0.331017
Vib (V=0) 15 0.135582D+01 0.132203 0.304408
Vib (V=0) 16 0.132843D+01 0.123337 0.283995
Vib (V=0) 17 0.126668D+01 0.102668 0.236402
Vib (V=0) 18 0.116861D+01 0.067669 0.155813
Vib (V=0) 19 0.112731D+01 0.052045 0.119838
Vib (V=0) 20 0.108495D+01 0.035409 0.081533
Vib (V=0) 21 0.106649D+01 0.027957 0.064373
Vib (V=0) 22 0.106326D+01 0.026641 0.061343
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.670694D+09 8.826525 20.323824
Rotational 0.190097D+07 6.278975 14.457875
