GENERAL INFO

Title: /vacuum/complexes hyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 O 5 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: -420.663068651 Eh
Zero-point correction 0.128828 Eh
Thermal correction to Energy 0.144354 Eh
Thermal correction to Enthalpy 0.145298 Eh
Thermal correction to Gibbs Free Energy 0.086547 Eh
Sum of electronic and zero-point Energies -420.534241 Eh
Sum of electronic and thermal Energies -420.518715 Eh
Sum of electronic and thermal Enthalpies -420.517771 Eh
Sum of electronic and thermal Free Energies -420.576522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3979 -0.2767 3.4605 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2173 -8.5728 -35.0992 -1.5651 -0.4611 1.3270

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