Mod:sy4615
From ChemWiki
| NH3 | |
|---|---|
| r(E-X) | |
| θ(X-E-X) |
nh3 optimisation File Name SHYANT_NH3_OPTF_POP File Type .log Calculation Type FREQ Calculation Method RB3LYP Basis Set 6-31G(d,p) Charge 0 Spin Singlet E(RB3LYP) -56.55776873 a.u. RMS Gradient Norm 0.00000323 a.u. Imaginary Freq Dipole Moment 1.8465 Debye Point Group C3V Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds.
| test molecule |
