GENERAL INFO

Title: /vacuum/complexes xeyh2o5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 5 Xe 1 Y 1
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -435.138668884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5596 0.0005 0.0000 13.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3103 -17.8684 -21.8233 0.0027 0.0021 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -435.138668884 Eh
Zero-point correction 0.124430 Eh
Thermal correction to Energy 0.140890 Eh
Thermal correction to Enthalpy 0.141834 Eh
Thermal correction to Gibbs Free Energy 0.078398 Eh
Sum of electronic and zero-point Energies -435.014239 Eh
Sum of electronic and thermal Energies -434.997779 Eh
Sum of electronic and thermal Enthalpies -434.996835 Eh
Sum of electronic and thermal Free Energies -435.060271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5596 0.0005 0.0000 13.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3103 -17.8684 -21.8233 0.0027 0.0021 -0.0008

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