GENERAL INFO

Title: 12R_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195368
Program: Gaussian 09 ES64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2718 0.3091 -0.1647 0.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7376 -128.0646 -130.6089 0.4820 -0.8924 0.0209

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 0.3322 -0.1791 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4678 -127.8036 -130.6154 0.5609 -0.9308 0.0569

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