GENERAL INFO

Title: i36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192997
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
0.1633 -0.7575 -0.6205 0.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2656 -124.1440 -108.2095 -4.7618 28.3544 -1.0537

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0548 -0.1856 0.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0474 -123.8774 -108.7703 13.0085 28.8161 1.1773

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