GENERAL INFO

Title: /vacuum/complexes herhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 He 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.401060892 Eh
Zero-point correction 0.129677 Eh
Thermal correction to Energy 0.142650 Eh
Thermal correction to Enthalpy 0.143594 Eh
Thermal correction to Gibbs Free Energy 0.093238 Eh
Sum of electronic and zero-point Energies -494.271384 Eh
Sum of electronic and thermal Energies -494.258411 Eh
Sum of electronic and thermal Enthalpies -494.257467 Eh
Sum of electronic and thermal Free Energies -494.307823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 0.4415 0.3816 0.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2877 -4.7244 -21.2024 -2.7308 -1.1916 1.6197

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