GENERAL INFO

Title: /vacuum/complexes irhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 I 1 O 5 Rh 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: -503.599982167 Eh
Zero-point correction 0.129313 Eh
Thermal correction to Energy 0.143744 Eh
Thermal correction to Enthalpy 0.144688 Eh
Thermal correction to Gibbs Free Energy 0.088611 Eh
Sum of electronic and zero-point Energies -503.470669 Eh
Sum of electronic and thermal Energies -503.456238 Eh
Sum of electronic and thermal Enthalpies -503.455294 Eh
Sum of electronic and thermal Free Energies -503.511372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4830 0.2701 0.2109 9.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5542 -38.0942 -37.5577 -0.4013 -0.4935 1.3701

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