GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/IRC I-TS-cyclooctyne-fo-2.1_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499210 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C14H20 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -544.794873588 | Eh |
Spin
S^2
S**2 before annihilation = 0.9681Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9086 | 0.2788 | -0.0961 | 1.9312 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.5368 | -85.2016 | -86.5235 | -1.6870 | 0.0624 | -0.1241 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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