GENERAL INFO

Title: /pKa (H2O)10H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479635
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H21O10
Calculation type: Single point Structure
Method(s): RM062X
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: -764.809012344 Eh
Zero-point correction 0.264799 Eh
Thermal correction to Energy 0.289362 Eh
Thermal correction to Enthalpy 0.290306 Eh
Thermal correction to Gibbs Free Energy 0.211929 Eh
Sum of electronic and zero-point Energies -764.544214 Eh
Sum of electronic and thermal Energies -764.519651 Eh
Sum of electronic and thermal Enthalpies -764.518706 Eh
Sum of electronic and thermal Free Energies -764.597083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 6.2221 2.4175 6.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9921 -39.1296 -51.0568 0.8205 -6.5192 0.3329

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