GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/IRC K-TS-cyclohexadiene-O-1-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499184 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C12H16O |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -541.448107182 | Eh |
Spin
S^2
S**2 before annihilation = 1.0308Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8548 | 0.9646 | -0.5226 | 1.3907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.5920 | -77.8050 | -80.4105 | 3.5947 | 2.0233 | 0.1161 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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