GENERAL INFO

Title: /vacuum/complexes pf3aucl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 F 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: -2157.39282663 Eh
Zero-point correction 0.013882 Eh
Thermal correction to Energy 0.025229 Eh
Thermal correction to Enthalpy 0.026173 Eh
Thermal correction to Gibbs Free Energy -0.027440 Eh
Sum of electronic and zero-point Energies -2157.378944 Eh
Sum of electronic and thermal Energies -2157.367598 Eh
Sum of electronic and thermal Enthalpies -2157.366654 Eh
Sum of electronic and thermal Free Energies -2157.420267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5979 0.3217 0.0012 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3759 -98.3787 -89.4035 0.8530 0.0010 0.0001

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