GENERAL INFO

Title: i38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192995
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
0.6452 -0.1364 -0.4372 0.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2798 -111.5981 -101.3134 7.2184 0.0041 0.2403

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0006 -6.0546 6.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2649 -114.0889 -103.0990 -5.8795 0.0031 -0.0001

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