GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/SP A-TS-ethane-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499424
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H16
Calculation type: Single point Structure
Method(s): uwb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -352.406671405 Eh

Energy Value Units
HF -352.4066714 Eh

Spin

S^2

S**2 before annihilation = 0.8706

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6026 0.3799 0.0330 0.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2350 -59.2393 -57.4216 -0.2394 0.0956 0.0777

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