GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/IRC L-TS-cyclohexatriene-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499263 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C14H18 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -543.616226807 | Eh |
Spin
S^2
S**2 before annihilation = 1.0226Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1603 | 0.8158 | -0.2161 | 1.4347 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.9986 | -83.8935 | -86.2274 | 0.6193 | -0.8256 | -0.0128 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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