GENERAL INFO

Title: i27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192959
Program: Gaussian 09 ES64L-G09RevD.01
Author: Galvao, Tiago
Formula:
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6598 7.3910 0.1865 8.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0192 -82.7650 -116.1909 24.8837 -7.7385 0.5103

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4044 5.8227 0.2143 7.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9808 -91.1035 -116.8009 32.4860 -9.0144 -0.1193

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