GENERAL INFO
| Title: | //gas_molsimps Cr_31a_19//gas_molsimps/Cr_31a_19 OH//gas_molsimps/Cr_31a_19/OH HS Cr_31a_19_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195864 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CrN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1681.43630999 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1681.43631 | Eh |
Spin
S^2
S**2 before annihilation = 3.7831Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6262 | 7.7992 | 9.9906 | 13.1829 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.0312 | -169.8398 | -194.5757 | 16.9482 | -1.9496 | -16.5383 |
Report data
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