GENERAL INFO

Title: i100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193005
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
-0.1903 0.1254 -0.3386 0.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7955 -102.9550 -121.2042 12.5791 0.4828 -0.0398

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 -0.0014 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4629 -103.1607 -121.1439 13.6335 0.0030 0.0067

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