GENERAL INFO

Title: 40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200893
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
1.0103 1.0506 -0.5789 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2630 -85.2627 -90.5679 2.3348 6.2224 4.2170

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2386 0.8487 0.3769 1.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8140 -86.0620 -92.3776 -2.4177 0.1978 7.7366

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