GENERAL INFO

Title: 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200909
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
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
0.7763 -2.0515 -1.8038 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2228 -102.1101 -104.1211 4.4093 2.3340 4.6273

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5747 -2.0596 -2.0056 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1073 -103.8908 -102.2952 4.3937 2.5233 3.3449

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