GENERAL INFO

Title: TS1Aeq_S1eq_sp_basisset
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23038
Program: Gaussian 09
Author: García, Cristina
Formula: C 18.0 H 20.0
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -698.1287827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.3432 0.1130 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2454 -96.6769 -111.4877 2.6944 -0.8936 -1.0177

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