GENERAL INFO

Title: T1_S0_MECP2_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1725
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula:
Calculation type: Single point Structure
Method(s): UwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 2.0680

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 -3.9724 1.0193 4.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6912 -113.3502 -132.5443 5.0983 -3.0472 -2.2413

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