GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet ADR_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328306 |
| 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: | -270.924238380 | Eh |
| alpha-alpha | T2 = | 0.4521235380e-01 | E2 = | -0.1339797745e+00 |
| alpha-beta | T2 = | 0.2632831306e+00 | E2 = | -0.8942115611e+00 |
| beta-beta | T2 = | 0.4469484026e-01 | E2 = | -0.1334635929e+00 |
| ANorm | 0.1163267091e+01 | |||
| E2 | -0.1161654929e+01 | |||
| EUMP2 | -0.27208589330824e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -270.9242384 | Eh |
| MP2 | -272.0858933 | Eh |
| MP3 | -272.1378777 | Eh |
| MP4D | -272.1617789 | Eh |
| MP4DQ | -272.1306846 | Eh |
| PUHF | -270.9964582 | Eh |
| PMP2-0 | -272.1569242 | Eh |
| PMP3-0 | -272.2072325 | Eh |
| MP4SDQ | -272.1414577 | Eh |
| CCSD | -272.1458649 | Eh |
| CCSD(T) | -272.2023151 | Eh |
Spin
S^2
S**2 before annihilation = 1.2032Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0645 | -0.1037 | -0.0792 | 0.1456 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.7013 | -43.3781 | -44.9021 | -0.1296 | -1.0562 | -0.3579 |
Report data
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