GENERAL INFO

Title: /vacuum/complexes orhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.759241814 Eh
Zero-point correction 0.131313 Eh
Thermal correction to Energy 0.144395 Eh
Thermal correction to Enthalpy 0.145340 Eh
Thermal correction to Gibbs Free Energy 0.094114 Eh
Sum of electronic and zero-point Energies -567.627929 Eh
Sum of electronic and thermal Energies -567.614846 Eh
Sum of electronic and thermal Enthalpies -567.613902 Eh
Sum of electronic and thermal Free Energies -567.665128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0092 0.5275 0.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5209 -37.9939 -42.0314 4.0883 0.0006 -0.0143

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