GENERAL INFO
| Title: | /noDisp/complexes sin-ohtame4piram |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15415 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 13 O 1 Ta 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: | -292.532192136 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -292.5321921 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0023 | 0.9872 | 1.9045 | 2.1451 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.1896 | -62.9670 | -55.4106 | -0.0017 | -0.0081 | 3.4197 |
Report data
This HTML file
