GENERAL INFO

Title: /vacuum/complexes xeoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: O 3 Os 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -330.966895906 Eh
Zero-point correction 0.010104 Eh
Thermal correction to Energy 0.016214 Eh
Thermal correction to Enthalpy 0.017158 Eh
Thermal correction to Gibbs Free Energy -0.023646 Eh
Sum of electronic and zero-point Energies -330.956792 Eh
Sum of electronic and thermal Energies -330.950682 Eh
Sum of electronic and thermal Enthalpies -330.949738 Eh
Sum of electronic and thermal Free Energies -330.990542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9465 -0.0007 0.0008 2.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0293 -49.7501 -49.7497 -0.0008 -0.0006 0.0003

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