GENERAL INFO

Title: /vacuum/complexes xeauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Au 1 P 1 Xe 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -494.244064051 Eh
Zero-point correction 0.028637 Eh
Thermal correction to Energy 0.034672 Eh
Thermal correction to Enthalpy 0.035616 Eh
Thermal correction to Gibbs Free Energy -0.004919 Eh
Sum of electronic and zero-point Energies -494.215427 Eh
Sum of electronic and thermal Energies -494.209392 Eh
Sum of electronic and thermal Enthalpies -494.208448 Eh
Sum of electronic and thermal Free Energies -494.248983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.1805 0.0000 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1559 -14.6638 -53.1572 -0.0001 0.0000 0.0000

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