GENERAL INFO
| Title: | /noDisp/metal_frag sin-wco5b3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14952 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 O 5 W 1 |
| 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: | -633.872444652 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -633.8724447 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0011 | -0.0012 | -2.7954 | 2.7954 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.5504 | -84.5481 | -78.8981 | -0.0015 | -0.0008 | 0.0018 |
Report data
This HTML file
