GENERAL INFO

Title: 53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200881
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
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
2.9614 1.3441 -0.7363 3.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5463 -94.4819 -107.0075 1.7846 1.9787 6.1622

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4543 2.1123 -0.0656 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8249 -92.4682 -104.1920 1.6378 2.2207 8.7154

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