GENERAL INFO

Title: /vacuum/complexes ohrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.968449458 Eh
Zero-point correction 0.142708 Eh
Thermal correction to Energy 0.156493 Eh
Thermal correction to Enthalpy 0.157437 Eh
Thermal correction to Gibbs Free Energy 0.104944 Eh
Sum of electronic and zero-point Energies -567.825741 Eh
Sum of electronic and thermal Energies -567.811956 Eh
Sum of electronic and thermal Enthalpies -567.811012 Eh
Sum of electronic and thermal Free Energies -567.863506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2762 -1.1430 1.3835 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2408 -21.3935 -25.7253 -0.0578 3.6591 -1.3326

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