GENERAL INFO
| Title: | //gas_molsimps Cr_32a_31//gas_molsimps/Cr_32a_31 OH//gas_molsimps/Cr_32a_31/OH HS Cr_32a_31_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195846 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18CrN7O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1431.84395405 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1431.8439541 | Eh |
Spin
S^2
S**2 before annihilation = 3.7774Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5185 | 1.2310 | 1.8918 | 4.1803 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.1495 | -84.9093 | -148.9834 | -1.2920 | -23.0292 | -3.0110 |
Report data
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