GENERAL INFO

Title: /Reactants AuCl(AsPh3)2_complex_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342857
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C36H30As2ClAu
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -6452.06839762 Eh
Zero-point correction 0.557662 Eh
Thermal correction to Energy 0.595933 Eh
Thermal correction to Enthalpy 0.596877 Eh
Thermal correction to Gibbs Free Energy 0.479295 Eh
Sum of electronic and zero-point Energies -6451.510735 Eh
Sum of electronic and thermal Energies -6451.472465 Eh
Sum of electronic and thermal Enthalpies -6451.471521 Eh
Sum of electronic and thermal Free Energies -6451.589103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -9.6200 0.0007 9.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3329 -284.9408 -257.2521 0.0007 0.1031 -0.0014

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