GENERAL INFO

Title: i33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193000
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
-0.0728 0.0550 0.7153 0.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1768 -96.8570 -123.1707 -3.7467 0.3192 0.4919

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0011 0.4330 0.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6082 -95.8439 -128.7944 -8.9201 -0.0089 0.0068

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