GENERAL INFO

Title: i91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193014
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
0.2849 -0.5431 -0.3299 0.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2149 -91.4448 -106.3843 -2.4178 -0.4686 0.2963

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0006 0.0009 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1459 -92.5519 -106.2553 -1.3669 -0.0028 -0.0040

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