GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _SP_S_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320414 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C38H28N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1572.79700308 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1572.7970031 | Eh |
Spin
S^2
S**2 before annihilation = 0.9751Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -239.4355 | -192.9598 | -234.9435 | -0.0040 | -0.0026 | 4.8226 |
Report data
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