GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_9_//gas_molsimps/Cr_3a1_9_ OH//gas_molsimps/Cr_3a1_9_/OH HS Cr_3a1_9_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195795 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20CrN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1588.76972271 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1588.7697227 | Eh |
Spin
S^2
S**2 before annihilation = 3.7786Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6173 | 3.1402 | 3.7466 | 4.9273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.8465 | -194.6417 | -204.9285 | -10.4447 | -6.6665 | 12.5126 |
Report data
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