GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC D-TS-BCB-cyclooctyne-1.85-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499127 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C12H18 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -467.468717426 | Eh |
Spin
S^2
S**2 before annihilation = 0.9952Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1066 | 0.3146 | 0.1456 | 1.1596 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.0127 | -73.3401 | -75.4227 | -1.2632 | 0.4327 | -0.4075 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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