GENERAL INFO

Title: TS3b
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/662
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
14.8768 13.5902 -4.2065 20.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-644.6936 -752.0827 -786.8053 81.8278 -6.1150 4.2998

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7160 13.4838 -4.3582 20.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-647.4554 -752.5258 -787.3302 80.3627 -7.7488 3.5056

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