GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/03_NO2 _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320432 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C38H16Cl8N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5546.53094324 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5546.5309432 | Eh |
Spin
S^2
S**2 before annihilation = 2.1433Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | -0.0002 | 0.0006 | 0.0006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -265.6352 | -326.1436 | -353.4016 | -0.0011 | 0.0030 | -8.3609 |
Report data
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