GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-DIAS J-TS-fo-SP-sub
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499552
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H10
Calculation type: Single point Structure
Method(s): uwb97xd

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: -272.688494519 Eh

Energy Value Units
HF -272.6884945 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9996 -0.0815 -0.1587 1.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6190 -46.4863 -41.4004 0.0342 0.1296 0.0424

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