GENERAL INFO
| Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _SP_T_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320368 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Santiago Piera, Raul |
| Formula: | C54H44N2 |
| Calculation type: | Single point Structure |
| Method(s): | UPBE1PBE |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2191.55003997 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2191.55004 | Eh |
Spin
S^2
S**2 before annihilation = 2.1416Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0216 | -0.0003 | -0.0123 | 0.0248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -285.8646 | -291.7691 | -317.2127 | 11.4855 | -2.7785 | -8.9087 |
Report data
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