GENERAL INFO

Title: H2O_14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69114
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: H28O14
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1070.28441612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4246 0.2151 -4.1452 4.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4277 -89.0905 -94.5292 -3.9419 -2.7385 -14.3446

JOB |

Energies

Energy Value Units
SCF Done: -1070.28441612 Eh
Zero-point correction 0.352625 Eh
Thermal correction to Energy 0.384255 Eh
Thermal correction to Enthalpy 0.385199 Eh
Thermal correction to Gibbs Free Energy 0.292603 Eh
Sum of electronic and zero-point Energies -1069.931791 Eh
Sum of electronic and thermal Energies -1069.900161 Eh
Sum of electronic and thermal Enthalpies -1069.899217 Eh
Sum of electronic and thermal Free Energies -1069.991813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4246 0.2151 -4.1452 4.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4277 -89.0905 -94.5292 -3.9419 -2.7385 -14.3446

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