GENERAL INFO

Title: /vacuum/complexes xeyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 5 Xe 1 Y 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -435.140605202 Eh
Zero-point correction 0.124413 Eh
Thermal correction to Energy 0.140894 Eh
Thermal correction to Enthalpy 0.141838 Eh
Thermal correction to Gibbs Free Energy 0.078194 Eh
Sum of electronic and zero-point Energies -435.016192 Eh
Sum of electronic and thermal Energies -434.999711 Eh
Sum of electronic and thermal Enthalpies -434.998767 Eh
Sum of electronic and thermal Free Energies -435.062411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5598 0.0002 0.0007 14.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6665 -18.0505 -21.8462 0.0017 0.0014 -0.0088

Report data Creative Commons License
This HTML file Creative Commons License