GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23698
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
-3.7068 2.1571 5.4791 6.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7144 -119.5212 -140.6106 2.7706 7.9718 -5.9709

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7050 2.1568 5.4800 6.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7079 -119.5239 -140.6140 2.7684 7.9726 -5.9621

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