GENERAL INFO

Title: /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _GO_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320564
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C18H12
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -692.354727078 Eh

Energy Value Units
HF -692.3547271 Eh

Spin

S^2

S**2 before annihilation = 2.2156

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2094 -86.7830 -112.9712 0.0485 0.0000 0.0000

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