GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/triplet TS2(ADR_to_CDE)_triplet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328293 |
| 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: | -270.854444306 | Eh |
| alpha-alpha | T2 = | 0.5188313895e-01 | E2 = | -0.1534529681e+00 |
| alpha-beta | T2 = | 0.2686825459e+00 | E2 = | -0.9028425649e+00 |
| beta-beta | T2 = | 0.4175134711e-01 | E2 = | -0.1214422348e+00 |
| ANorm | 0.1167183375e+01 | |||
| E2 | -0.1177737768e+01 | |||
| EUMP2 | -0.27203218207407e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.8544443 | Eh |
| MP2 | -272.0321821 | Eh |
| MP3 | -272.080969 | Eh |
| MP4D | -272.1050276 | Eh |
| MP4DQ | -272.0727221 | Eh |
| PUHF | -270.8726859 | Eh |
| PMP2-0 | -272.0471775 | Eh |
| PMP3-0 | -272.0915741 | Eh |
| MP4SDQ | -272.084331 | Eh |
| CCSD | -272.0884373 | Eh |
| CCSD(T) | -272.1472212 | Eh |
Spin
S^2
S**2 before annihilation = 2.2419Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0782 | -0.0940 | 0.2304 | 0.2609 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.4254 | -42.1668 | -46.7505 | -0.9756 | 0.3142 | 0.2351 |
Report data
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