GENERAL INFO
| Title: | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320465 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C40H26N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1647.72815898 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1647.728159 | Eh |
Spin
S^2
S**2 before annihilation = 2.1726Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.4087 | -180.5467 | -242.1601 | -14.6906 | -8.0440 | -2.0334 |
Report data
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