GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/01_My/n_3 _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320516
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C22H14
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -845.811646669 Eh

Spin

S^2

S**2 before annihilation = 2.1960

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9449 -109.3130 -137.5086 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License