GENERAL INFO

Title: i51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192982
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
8.8543 2.7072 2.3019 9.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2460 -94.7505 -97.5093 2.2796 -8.5114 0.2155

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3341 -0.5851 2.1710 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8172 -88.7087 -96.0418 23.0655 1.1480 -2.0074

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