GENERAL INFO

Title: /pKa (H2O)10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479634
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H20O10
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -764.435356979 Eh
Zero-point correction 0.254803 Eh
Thermal correction to Energy 0.278259 Eh
Thermal correction to Enthalpy 0.279203 Eh
Thermal correction to Gibbs Free Energy 0.204141 Eh
Sum of electronic and zero-point Energies -764.180554 Eh
Sum of electronic and thermal Energies -764.157098 Eh
Sum of electronic and thermal Enthalpies -764.156154 Eh
Sum of electronic and thermal Free Energies -764.231216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4412 -0.0589 2.6139 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9785 -60.6969 -64.2635 -0.3153 10.5526 -0.5384

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