GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/IRC K-TS--allene-fo_tight_redo_irc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499348 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C13H18 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd irc - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -505.594811328 | Eh |
Spin
S^2
S**2 before annihilation = 1.0414Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9878 | 0.0311 | -0.3160 | 1.0376 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.2849 | -77.8366 | -81.6211 | -0.8004 | 2.8404 | -0.2539 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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