GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/IRC D-TS-BCB-cyclohexadiene-O-1-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499177 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C9H12O |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -424.814414721 | Eh |
Spin
S^2
S**2 before annihilation = 1.0368Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4401 | -1.0480 | -0.2311 | 1.1599 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.8327 | -60.5501 | -61.4668 | -2.5513 | 1.7542 | -0.0514 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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