GENERAL INFO
| Title: | /dispersion_interaction/pro-S Base_opt_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53667 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C8H19N |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -371.200186783 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -371.2001868 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4687 | 0.1447 | 0.0261 | 0.4912 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.3776 | -60.5482 | -60.5632 | -0.3158 | -0.6821 | 0.1677 |
Report data
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