GENERAL INFO

Title: /vacuum/complexes clyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cl 1 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: -880.365060950 Eh
Zero-point correction 0.124438 Eh
Thermal correction to Energy 0.141247 Eh
Thermal correction to Enthalpy 0.142192 Eh
Thermal correction to Gibbs Free Energy 0.079343 Eh
Sum of electronic and zero-point Energies -880.240623 Eh
Sum of electronic and thermal Energies -880.223814 Eh
Sum of electronic and thermal Enthalpies -880.222869 Eh
Sum of electronic and thermal Free Energies -880.285718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5137 1.6493 -0.5302 8.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3318 -22.8237 -22.1416 3.7026 -1.4112 0.2412

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