GENERAL INFO

Title: /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320462
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C40H26N2
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: -1647.72875753 Eh

Spin

S^2

S**2 before annihilation = 2.1926

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 -0.0002 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1794 -178.2899 -241.5244 -15.5195 -8.2527 -2.0963

Report data Creative Commons License
This HTML file Creative Commons License