GENERAL INFO

Title: i16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192940
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
0.2180 -0.0041 0.5176 0.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6528 -127.3587 -138.8138 -18.6777 1.1403 -1.5471

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0003 -0.0030 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7019 -128.1804 -138.9365 -21.6867 0.0125 -0.0344

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