GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _SP_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320525
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C14H10
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -538.854815879 Eh

Energy Value Units
HF -538.8548159 Eh

Spin

S^2

S**2 before annihilation = 1.1073

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8015 -69.5449 -88.8580 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License