GENERAL INFO

Title: i47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192986
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
-0.1329 -0.2318 0.0652 0.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5679 -145.3874 -149.4444 5.3146 0.1604 -0.4475

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0019 -3.2980 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9477 -148.8609 -150.5659 8.2114 0.0016 -0.0007

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