GENERAL INFO

Title: 1b_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199685
Program: Gaussian 09 AM64L-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
0.0520 -2.1589 -1.3156 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3739 -72.4378 -77.1085 5.0292 2.3007 3.9793

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 0.5478 0.0003 0.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7331 -76.5440 -75.5041 1.8265 -0.0010 0.0003

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