GENERAL INFO

Title: i15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192941
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
-0.8245 0.2003 0.1929 0.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1725 -108.7223 -142.3980 -20.4919 -0.3158 0.1606

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0009 -0.5973 0.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5416 -111.5177 -141.8354 -19.7224 0.0062 -0.0039

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