GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/triplet SHD_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328295 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.891412281 | Eh |
| alpha-alpha | T2 = | 0.5050860792e-01 | E2 = | -0.1519450098e+00 |
| alpha-beta | T2 = | 0.2679544049e+00 | E2 = | -0.9090699660e+00 |
| beta-beta | T2 = | 0.4188962101e-01 | E2 = | -0.1230190116e+00 |
| ANorm | 0.1166341560e+01 | |||
| E2 | -0.1184033987e+01 | |||
| EUMP2 | -0.27207544626847e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.8914123 | Eh |
| MP2 | -272.0754463 | Eh |
| MP3 | -272.1214957 | Eh |
| MP4D | -272.146067 | Eh |
| MP4DQ | -272.1139633 | Eh |
| PUHF | -270.8986494 | Eh |
| PMP2-0 | -272.0803405 | Eh |
| PMP3-0 | -272.1244055 | Eh |
| MP4SDQ | -272.1230487 | Eh |
| CCSD | -272.12359 | Eh |
| CCSD(T) | -272.1802384 | Eh |
Spin
S^2
S**2 before annihilation = 2.0449Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0110 | 0.0000 | 0.0000 | 0.0110 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.0855 | -42.0779 | -45.0040 | 0.0000 | -0.0002 | -0.0123 |
Report data
This HTML file
