GENERAL INFO

Title: i68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193037
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
-0.2458 -0.0450 -0.3526 0.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1648 -98.6767 -110.3740 0.1028 -0.3599 -0.0607

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1413 -98.7521 -110.3960 0.2384 -0.0006 0.0019

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