GENERAL INFO

Title: 50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200884
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
2.1626 -4.0398 -2.9830 5.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7405 -88.0980 -90.4995 -2.9220 0.1048 9.9439

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9196 -1.6615 -4.0342 6.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7235 -81.5233 -89.0748 -6.0145 -6.8386 7.8726

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