GENERAL INFO

Title: TS2-3a
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/660
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula:
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5254 13.1848 -10.9944 26.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-697.9507 -761.0853 -780.2080 56.3411 -16.4708 -5.8708

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5254 13.1848 -10.9944 26.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-697.9502 -761.0848 -780.2077 56.3412 -16.4708 -5.8707

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