GENERAL INFO

Title: i37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192996
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
0.3235 -0.1440 -0.2211 0.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9691 -118.9093 -138.9226 -20.3231 -0.0443 -0.0273

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0006 -0.1157 0.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9580 -119.1131 -138.6852 -20.8634 0.0001 0.0005

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