GENERAL INFO

Title: 2a-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195215
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
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
1.0954 1.2482 -0.0000 1.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6599 -82.5792 -68.0141 -4.5335 0.0000 0.0001

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0954 1.2482 -0.0000 1.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6599 -82.5792 -68.0141 -4.5335 0.0000 0.0001

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