GENERAL INFO

Title: i32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193001
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
0.0027 -0.0579 -1.4960 1.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3510 -105.7651 -116.7829 23.7969 -0.6174 0.2792

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 0.0030 -2.8128 2.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7256 -108.3293 -115.1421 23.3854 0.0480 -0.0043

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