GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cp_110 III_H_Cp_110
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23676
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula:
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3476 2.1245 5.6298 6.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6614 -94.2111 -111.7232 2.4021 5.7322 -5.0269

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3483 2.1220 5.6318 6.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6639 -94.2092 -111.7220 2.3942 5.7292 -5.0209

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