GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet TS2(ADR_to_CDE)_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328299 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.836897901 | Eh |
| alpha-alpha | T2 = | 0.4673826395e-01 | E2 = | -0.1367794912e+00 |
| alpha-beta | T2 = | 0.2737560035e+00 | E2 = | -0.9106724388e+00 |
| beta-beta | T2 = | 0.4843612532e-01 | E2 = | -0.1405588203e+00 |
| ANorm | 0.1170012988e+01 | |||
| E2 | -0.1188010750e+01 | |||
| EUMP2 | -0.27202490865113e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.8368979 | Eh |
| MP2 | -272.0249087 | Eh |
| MP3 | -272.0717408 | Eh |
| MP4D | -272.0964019 | Eh |
| MP4DQ | -272.0631031 | Eh |
| PUHF | -270.9020238 | Eh |
| PMP2-0 | -272.0889936 | Eh |
| PMP3-0 | -272.1342939 | Eh |
| MP4SDQ | -272.0752122 | Eh |
| CCSD | -272.0801535 | Eh |
| CCSD(T) | -272.1410936 | Eh |
Spin
S^2
S**2 before annihilation = 1.1709Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0887 | -0.2661 | 0.1872 | 0.3373 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.2357 | -42.2815 | -46.8737 | -0.7324 | 0.2447 | 0.2617 |
Report data
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