GENERAL INFO

Title: /vacuum/complexes h2orhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.015849577 Eh
Zero-point correction 0.152890 Eh
Thermal correction to Energy 0.167250 Eh
Thermal correction to Enthalpy 0.168194 Eh
Thermal correction to Gibbs Free Energy 0.115036 Eh
Sum of electronic and zero-point Energies -567.862960 Eh
Sum of electronic and thermal Energies -567.848600 Eh
Sum of electronic and thermal Enthalpies -567.847656 Eh
Sum of electronic and thermal Free Energies -567.900814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6360 -0.7898 -0.6681 1.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5679 -11.8805 -8.8438 -0.1177 0.1807 0.0543

Report data Creative Commons License
This HTML file Creative Commons License