GENERAL INFO
| Title: | cmpd6_L=naphth_R=PhCF3_MN15-def2svp_log |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464990 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Cooksy, Andrew |
| Formula: | C39H24F3AuN2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2041.48130958 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2041.4813096 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.2489 | 5.7487 | -0.9056 | 14.4707 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.3790 | -236.5722 | -250.1802 | -28.8352 | 0.6588 | 10.3914 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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