GENERAL INFO

Title: /vacuum/complexes pf3auph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 3 Au 1 P 2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1119.71250987 Eh
Zero-point correction 0.038494 Eh
Thermal correction to Energy 0.047722 Eh
Thermal correction to Enthalpy 0.048667 Eh
Thermal correction to Gibbs Free Energy 0.000060 Eh
Sum of electronic and zero-point Energies -1119.674016 Eh
Sum of electronic and thermal Energies -1119.664787 Eh
Sum of electronic and thermal Enthalpies -1119.663843 Eh
Sum of electronic and thermal Free Energies -1119.712450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8385 -0.0009 0.0004 5.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5142 -60.5980 -60.5983 -0.0056 0.0028 0.0002

Report data Creative Commons License
This HTML file Creative Commons License