GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-IRC E-TS-IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499588 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C6H11 |
| Calculation type: | Single point Structure |
| Method(s): | irc uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -234.875280754 | Eh |
Spin
S^2
S**2 before annihilation = 0.7546Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1582 | 0.0091 | -0.3387 | 0.3739 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.6881 | -38.3815 | -38.2887 | -0.9200 | 0.1681 | -0.2790 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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