GENERAL INFO
| Title: | /CCSD(T)/cc-pVTZ/singlet TS1(SHD_to_ADR)_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328285 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Avivi, Yuval |
| Formula: | C7H10 |
| Calculation type: | Single point Structure |
| Method(s): | UCCSD |
MOLECULAR INFO
| Charge / Multiplicity: | Version=ES64L-G16RevC.01 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -270.860055088 | Eh |
| alpha-alpha | T2 = | 0.4699708646e-01 | E2 = | -0.1376312560e+00 |
| alpha-beta | T2 = | 0.2735222744e+00 | E2 = | -0.9109026471e+00 |
| beta-beta | T2 = | 0.4769500773e-01 | E2 = | -0.1385256454e+00 |
| ANorm | 0.1169706958e+01 | |||
| E2 | -0.1187059549e+01 | |||
| EUMP2 | -0.27204711463609e+03 |
Spin
S^2
S**2 before annihilation = 1.1348Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1479 | -0.2083 | 0.0513 | 0.2606 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.2784 | -42.1872 | -45.3197 | 0.1232 | -0.9370 | 0.1349 |
Report data
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