GENERAL INFO
| Title: | //gas_molsimps Cr_oct_desorbed_2_ Cr_pbp_2_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195787 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H19CrN5O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1777.74667620 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.7466762 | Eh |
Spin
S^2
S**2 before annihilation = 6.0302Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0290 | 5.9763 | 0.6138 | 6.0078 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.4096 | -193.5027 | -276.7121 | 2.3958 | 1.5807 | 5.9822 |
Report data
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