GENERAL INFO
| Title: | cmpd4_L=naphth_R=Tol_MN15-def2svp_log |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464988 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Cooksy, Andrew |
| Formula: | C39H27AuN2 |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1744.20293260 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1744.2029326 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7316 | -9.8150 | -1.0506 | 9.8982 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -206.6372 | -224.2141 | -237.6779 | 9.2590 | 7.4670 | -4.6600 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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