GENERAL INFO

Title: /vacuum/complexes oyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 6 Y 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.674492025 Eh
Zero-point correction 0.125115 Eh
Thermal correction to Energy 0.141030 Eh
Thermal correction to Enthalpy 0.141974 Eh
Thermal correction to Gibbs Free Energy 0.082455 Eh
Sum of electronic and zero-point Energies -495.549377 Eh
Sum of electronic and thermal Energies -495.533462 Eh
Sum of electronic and thermal Enthalpies -495.532518 Eh
Sum of electronic and thermal Free Energies -495.592037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 0.5007 -5.2259 5.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6909 -20.9081 -56.4803 1.0529 0.2830 -2.1950

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