GENERAL INFO

Title: /vacuum/complexes xeptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 P 1 Pt 1 Xe 1
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -478.091325654 Eh
Zero-point correction 0.028380 Eh
Thermal correction to Energy 0.034310 Eh
Thermal correction to Enthalpy 0.035254 Eh
Thermal correction to Gibbs Free Energy -0.005130 Eh
Sum of electronic and zero-point Energies -478.062946 Eh
Sum of electronic and thermal Energies -478.057015 Eh
Sum of electronic and thermal Enthalpies -478.056071 Eh
Sum of electronic and thermal Free Energies -478.096456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.0484 -0.1368 0.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7330 -58.3045 -46.9148 0.7450 2.0431 4.7895

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