GENERAL INFO

Title: i24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192962
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
0.3377 -0.0971 -0.1626 0.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3532 -68.0864 -68.5210 3.5344 0.1740 1.0485

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0047 0.0011 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1048 -50.3243 -75.0515 10.5354 -11.6225 -5.4532

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