GENERAL INFO

Title: benchmark_B3LYP_6-31Gd_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327388
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -312.368572782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 -0.2603 -0.4489 0.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3302 -40.8000 -42.1434 1.0744 -0.2545 0.5000

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