GENERAL INFO

Title: i19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192967
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
-0.0494 0.3067 -0.0486 0.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0425 -96.5082 -101.2997 31.0348 -0.0361 0.0088

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0002 -3.0988 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7202 -98.1963 -100.0743 28.5364 -0.0008 -0.0009

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