GENERAL INFO

Title: /calcs/01_Delta_ST/03_R2_DBP/02_DPM/2_7_isomer _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320580
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C42H28
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: -1615.66574588 Eh

Spin

S^2

S**2 before annihilation = 2.1597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0005 0.0003 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4076 -205.0630 -244.5886 -1.3004 -3.8030 1.4440

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