GENERAL INFO
| Title: | /CCSD(T)/cc-pVQZ/singlet TS3(ADR_to_BCH)_singlet |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328298 |
| 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: | -270.897074900 | Eh |
| alpha-alpha | T2 = | 0.4573751258e-01 | E2 = | -0.1352472702e+00 |
| alpha-beta | T2 = | 0.2675955159e+00 | E2 = | -0.9019422461e+00 |
| beta-beta | T2 = | 0.4618346262e-01 | E2 = | -0.1360592310e+00 |
| ANorm | 0.1165983058e+01 | |||
| E2 | -0.1173248747e+01 | |||
| EUMP2 | -0.27207032364700e+03 |
Spin
S^2
S**2 before annihilation = 1.0767Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0411 | -0.1110 | -0.0236 | 0.1207 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.4072 | -43.3455 | -44.4000 | 0.0861 | -1.1699 | 1.2924 |
Report data
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