GENERAL INFO
| Title: | //gas_molsimps Cr_31a_8_//gas_molsimps/Cr_31a_8_ OOH//gas_molsimps/Cr_31a_8_/OOH HS Cr_31a_8_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195848 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H22CrN5O4 |
| 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: | -1817.57501719 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1817.5750172 | Eh |
Spin
S^2
S**2 before annihilation = 3.7976Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5021 | 7.7715 | -6.1225 | 10.8697 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -169.1157 | -224.6218 | -231.5793 | 9.6365 | 6.8385 | 14.6213 |
Report data
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