GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_4_//gas_molsimps/Cr_3a1_4_ OH//gas_molsimps/Cr_3a1_4_/OH HS Cr_3a1_4_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195801 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C33H26CrN5O |
| 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: | -1708.31264371 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1708.3126437 | Eh |
Spin
S^2
S**2 before annihilation = 3.7757Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4428 | 2.1053 | 4.8187 | 5.4529 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.6171 | -117.8780 | -171.7354 | 0.7007 | 2.6821 | -0.4451 |
Report data
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