GENERAL INFO

Title: i14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192942
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
0.0948 0.0146 -0.0264 0.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9208 -79.1122 -75.3644 22.3277 -0.2021 -0.0434

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.0001 0.0017 0.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0218 -79.1282 -75.3620 22.2629 0.0061 0.0019

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