GENERAL INFO

Title: B_-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195239
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
5.6998 2.5654 5.9682 8.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1980 -164.4923 -205.9599 -13.8090 3.4786 1.3922

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6998 2.5654 5.9682 8.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1979 -164.4922 -205.9598 -13.8091 3.4786 1.3922

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