GENERAL INFO
| Title: | /noDisp/complexes sin-bpinznch3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15243 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 7 B 1 O 2 Zn 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: | -521.058949722 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -521.0589497 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4240 | 0.0000 | -0.0003 | 2.4240 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.5375 | -54.2169 | -48.4523 | 0.0014 | -0.0022 | 0.3311 |
Report data
This HTML file
