Introduction
For this mini project, special cases of simple cycloalkenes were investigated and compared to their aromatic ions.
| Molecule name:
|
Structure:
|
Ion:
|
| Cyclopropene:
|
|
|
| Cyclopentadiene:
|
|
|
| Cycloheptatriene:
|
|
|
| Cyclooctatetraene:
|
|
|
| Property:
|
Cyclopropene
|
Cyclopentadiene
|
| Molecule
|
Cation
|
Molecule
|
Anion
|
| Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
| File type:
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
| Calculation type:
|
FOPT
|
Freq
|
FOPT
|
Freq
|
FOPT
|
Freq
|
FOPT
|
Freq
|
| Calculation method:
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
| Basis set:
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
| Final energy:
|
-116.62563268 a.u.
|
-116.62563268 a.u.
|
-115.73910550 a.u.
|
-115.73910550 a.u.
|
-194.11069013 a.u.
|
-194.11069013 a.u.
|
-193.50991969 a.u.
|
-193.50991967 a.u.
|
| Gradient:
|
0.00009899 a.u.
|
0.00009901 a.u.
|
0.00004515 a.u.
|
0.00004521 a.u.
|
0.00004109 a.u.
|
0.00004523 a.u.
|
0.00016896 a.u.
|
0.00016899 a.u.
|
| Dipole moment:
|
0.5155 Debye
|
0.5155 Debye
|
0.0004 Debye
|
0.0004 Debye
|
0.4523 Debye
|
0.4523 Debye
|
0.0016 Debye
|
0.0016 Debye
|
| Point group:
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
| Calculation time:
|
2 minute, 26.9 seconds
|
0 minute, 58.8 seconds
|
1 minute, 53.0 seconds
|
0 minute, 45.0 seconds
|
2 minute, 41.9 seconds
|
3 minute, 11.2 seconds
|
3 minute, 37.6 seconds
|
2 minute, 36.8 seconds
|
| Link to D-Space:
|
DOI:10042/25355
|
DOI:10042/25364
|
DOI:10042/25356
|
DOI:10042/25365
|
DOI:10042/25357
|
DOI:10042/25366
|
DOI:10042/25358
|
DOI:10042/25367
|
| Property:
|
Cycloheptatriene
|
Cyclooctatetraene
|
| Molecule
|
Cation
|
Molecule
|
Dianion
|
| Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
Optimisation
|
Frequency
|
| File type:
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
.log
|
| Calculation type:
|
FOPT
|
Freq
|
FOPT
|
Freq
|
FOPT
|
Freq
|
FOPT
|
Freq
|
| Calculation method:
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
RB3LYP
|
| Basis set:
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
6-31G(d,p)
|
| Final energy:
|
-271.52196094 a.u.
|
-271.52196094 a.u.
|
-270.68902464 a.u.
|
-270.68902463 a.u.
|
-309.56364093 a.u.
|
-309.56364093 a.u.
|
-309.43947940 a.u.
|
-309.43948449 a.u.
|
| Gradient:
|
0.00002348 a.u.
|
0.00002348 a.u.
|
0.00004200 a.u.
|
0.00004193 a.u.
|
0.00008016 a.u.
|
0.00008039 a.u.
|
0.00007938 a.u.
|
0.00008013 a.u.
|
| Dipole moment:
|
0.2913 Debye
|
0.2913 Debye
|
0.0003 Debye
|
0.0003 Debye
|
0.3575 Debye
|
0.3575 Debye
|
0.0000 Debye
|
0.0000 Debye
|
| Point group:
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
C1
|
| Calculation time:
|
7 minute, 42.3 seconds
|
9 minute, 11.7 seconds
|
7 minute, 55.9 seconds
|
6 minute, 25.2 seconds
|
41 minutes, 18.8 seconds
|
9 minutes, 58.2 seconds
|
3 minutes, 56.3 seconds
|
9 minutes, 5.3 seconds
|
| Link to D-Space:
|
DOI:10042/25359
|
DOI:10042/25368
|
DOI:10042/25360
|
DOI:10042/25369
|
DOI:10042/25361
|
DOI:10042/25371
|
DOI:10042/25374
|
DOI:10042/25372
|
