GENERAL INFO
| Title: | /noDisp/complexes sin-nhcrhh2o5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15447 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 14 N 2 O 5 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -717.908656435 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -717.9086564 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9577 | 0.0004 | 0.0026 | 3.9577 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 5.4501 | -27.4414 | -37.1897 | 0.0006 | -0.0051 | -3.7301 |
Report data
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