GENERAL INFO
| Title: | /noDisp/metal_frag sin-cro3b3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14966 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cr 1 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -312.642551259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -312.6425513 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -0.0001 | -3.1344 | 3.1344 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -35.2746 | -35.2737 | -26.1447 | 0.0000 | 0.0000 | 0.0001 |
Report data
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