GENERAL INFO

Title: /vacuum/complexes pme3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cl 3 Au 1 P 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
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: -1977.58121489 Eh
Zero-point correction 0.119530 Eh
Thermal correction to Energy 0.133293 Eh
Thermal correction to Enthalpy 0.134237 Eh
Thermal correction to Gibbs Free Energy 0.077390 Eh
Sum of electronic and zero-point Energies -1977.461685 Eh
Sum of electronic and thermal Energies -1977.447922 Eh
Sum of electronic and thermal Enthalpies -1977.446978 Eh
Sum of electronic and thermal Free Energies -1977.503825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9426 0.3636 0.0000 10.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8909 -105.1290 -92.2821 -0.7182 -0.0001 0.0000

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