GENERAL INFO
| Title: | /dispersion_interaction/pro-R Base_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53658 |
| 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: | -371.196387295 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -371.1963873 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7181 | 0.3218 | 0.1043 | 0.7938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -63.6640 | -53.9165 | -62.4341 | -5.9851 | 4.9173 | -1.0760 |
Report data
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