GENERAL INFO

Title: /vacuum/complexes frhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 F 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: -591.990587585 Eh
Zero-point correction 0.131384 Eh
Thermal correction to Energy 0.144909 Eh
Thermal correction to Enthalpy 0.145853 Eh
Thermal correction to Gibbs Free Energy 0.093460 Eh
Sum of electronic and zero-point Energies -591.859204 Eh
Sum of electronic and thermal Energies -591.845678 Eh
Sum of electronic and thermal Enthalpies -591.844734 Eh
Sum of electronic and thermal Free Energies -591.897128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4344 -1.1468 3.5722 3.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0298 -24.0401 -30.6128 0.6628 -2.8881 3.8928

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