GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC K-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499594 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C8H13 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -312.167179529 | Eh |
Spin
S^2
S**2 before annihilation = 0.7549Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2667 | -0.0000 | -0.4852 | 0.5537 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.4808 | -49.7223 | -49.3330 | -0.0000 | -1.6319 | -0.0000 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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