GENERAL INFO
| Title: | t_C7Br7-_BLYP |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3729 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Escayola, Silvia |
| Formula: | C7Br7 |
| Calculation type: | Single point Structure |
| Method(s): | UBLYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -18285.7132542 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -18285.7132542 | Eh |
Spin
S^2
S**2 before annihilation = 2.0098Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7898 | -2.3581 | 1.2267 | 3.2044 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -205.2975 | -202.8906 | -181.9243 | -12.2090 | 4.4737 | 3.2007 |
Report data
This HTML file
