GENERAL INFO
| Title: | /noDisp/complexes sin-nh3hgi2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15058 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 I 2 Hg 1 N 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: | -233.034307327 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -233.0343073 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0074 | 4.7377 | 0.0107 | 4.7377 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.2332 | -61.2855 | -72.2563 | -0.0336 | -0.0011 | 0.0032 |
Report data
This HTML file
