GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_9_//gas_molsimps/Cr_3a1_9_ OOH//gas_molsimps/Cr_3a1_9_/OOH HS Cr_3a1_9_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195794 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20CrN5O4 |
| 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: | -1663.91054264 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1663.9105426 | Eh |
Spin
S^2
S**2 before annihilation = 3.7952Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7653 | 4.9257 | 5.1033 | 7.3091 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.7800 | -198.3757 | -220.8209 | -10.6132 | -3.7489 | 7.9759 |
Report data
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