GENERAL INFO

Title: /vacuum/complexes iyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 I 1 O 5 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -431.579007817 Eh
Zero-point correction 0.123788 Eh
Thermal correction to Energy 0.140939 Eh
Thermal correction to Enthalpy 0.141883 Eh
Thermal correction to Gibbs Free Energy 0.076831 Eh
Sum of electronic and zero-point Energies -431.455220 Eh
Sum of electronic and thermal Energies -431.438069 Eh
Sum of electronic and thermal Enthalpies -431.437125 Eh
Sum of electronic and thermal Free Energies -431.502177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0816 0.5834 -0.0701 15.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2331 -30.5855 -30.6776 -0.1313 -0.1921 0.0625

Report data Creative Commons License
This HTML file Creative Commons License