GENERAL INFO

Title: /calcs/01_Delta_ST/04_R2_DADBP/01_My/3_8_isomer _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320453
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C16H10N2
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -724.414816000 Eh

Energy Value Units
HF -724.414816 Eh

Spin

S^2

S**2 before annihilation = 2.2382

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0048 0.0000 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5554 -81.1230 -108.9459 -12.5607 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License