GENERAL INFO

Title: /vacuum/complexes ohyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -495.988176416 Eh
Zero-point correction 0.135919 Eh
Thermal correction to Energy 0.153320 Eh
Thermal correction to Enthalpy 0.154265 Eh
Thermal correction to Gibbs Free Energy 0.089954 Eh
Sum of electronic and zero-point Energies -495.852257 Eh
Sum of electronic and thermal Energies -495.834856 Eh
Sum of electronic and thermal Enthalpies -495.833912 Eh
Sum of electronic and thermal Free Energies -495.898222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0002 3.8869 3.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2115 -16.1131 -30.1783 -0.9647 0.0053 0.0013

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