GENERAL INFO

Title: III_m062x
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100689
Program: Gaussian 16 ES64L-G16RevC.01
Author: Li, Yingzi
Formula: C6H11
Calculation type: Single point Structure
Method(s): UM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -235.180628194 Eh

Energy Value Units
HF -235.1806282 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1689 0.3789 0.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8535 -39.3501 -40.0458 0.0000 -0.0000 0.1048

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