GENERAL INFO

Title: i55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192978
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
0.8504 4.8074 0.7539 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4384 -129.1005 -124.6658 -2.9652 58.7454 -0.7358

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.1918 -0.0029 6.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0491 -128.9495 -125.5992 0.0222 56.8675 -0.0026

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