GENERAL INFO

Title: /calcs/01_Delta_ST/01_R2_DPA/01_My/n_3 _SP_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320519
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C22H14
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: -845.810406543 Eh

Energy Value Units
HF -845.8104065 Eh

Spin

S^2

S**2 before annihilation = 2.1892

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
-94.0024 -109.5283 -137.5385 0.0000 0.0000 0.0000

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