GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195346
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
0.0833 -0.1388 0.0520 0.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2207 -127.1866 -130.7118 1.1319 0.5493 1.2407

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 -0.1444 0.0591 0.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1804 -127.1783 -130.6864 1.1484 0.5618 1.2188

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