GENERAL INFO
| Title: | /NEUTRAL 2cpindan-H |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/931 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Maza Quiroga, Ricardo José |
| Formula: | C23H26B2N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1201.66857220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1201.6685722 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8739 | -0.9457 | -0.0487 | 3.9879 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.1268 | -157.5010 | -163.3045 | -8.9748 | 3.8826 | -6.6478 |
Report data
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