GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_23//gas_molsimps/Cr_3a1_23 OH//gas_molsimps/Cr_3a1_23/OH HS Cr_3a1_23_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195822 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20CrN4O3 |
| 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: | -1495.77706755 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1495.7770675 | Eh |
Spin
S^2
S**2 before annihilation = 3.7762Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7140 | 9.9922 | 0.3938 | 10.3617 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.5499 | -155.8523 | -170.4363 | 3.8260 | 4.0303 | 14.4971 |
Report data
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