GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_25//gas_molsimps/Cr_3a1_25 OH//gas_molsimps/Cr_3a1_25/OH HS Cr_3a1_25_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195819 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H16CrN5O5 |
| 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: | -1622.47383725 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1622.4738372 | Eh |
Spin
S^2
S**2 before annihilation = 3.7789Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3038 | 1.5329 | 2.3135 | 3.0663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.7771 | -179.3261 | -238.6335 | -2.9213 | 5.0067 | 16.6214 |
Report data
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