GENERAL INFO

Title: /vacuum/complexes clrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cl 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: -952.364969167 Eh
Zero-point correction 0.130547 Eh
Thermal correction to Energy 0.144324 Eh
Thermal correction to Enthalpy 0.145268 Eh
Thermal correction to Gibbs Free Energy 0.092177 Eh
Sum of electronic and zero-point Energies -952.234422 Eh
Sum of electronic and thermal Energies -952.220645 Eh
Sum of electronic and thermal Enthalpies -952.219701 Eh
Sum of electronic and thermal Free Energies -952.272792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9048 0.5013 0.3643 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8522 -29.9175 -29.6179 -0.1237 -0.2951 1.0754

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