GENERAL INFO

Title: T1_S0_MECP2_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1726
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3507 -6.4106 1.5617 6.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1731 -116.4204 -132.2660 11.0317 -3.7093 -1.0548

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