GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/01_My/n_2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320530
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C18H12
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -692.338024141 Eh

Spin

S^2

S**2 before annihilation = 1.2868

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
-86.4749 -89.1545 -113.1353 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License