GENERAL INFO
| Title: | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320541 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C38H26 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1462.16551974 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1462.1655197 | Eh |
Spin
S^2
S**2 before annihilation = 1.0959Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0002 | -0.0004 | -0.0003 | 0.0005 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.4413 | -195.8333 | -216.9505 | -0.0006 | 0.0542 | 0.1116 |
Report data
This HTML file
