GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496072
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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: -535.360843933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1258 -2.9495 2.9858 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336

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Energies

Energy Value Units
SCF Done: -535.360843933 Eh
Zero-point correction 0.170349 Eh
Thermal correction to Energy 0.188336 Eh
Thermal correction to Enthalpy 0.189280 Eh
Thermal correction to Gibbs Free Energy 0.125015 Eh
Sum of electronic and zero-point Energies -535.190495 Eh
Sum of electronic and thermal Energies -535.172508 Eh
Sum of electronic and thermal Enthalpies -535.171564 Eh
Sum of electronic and thermal Free Energies -535.235829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1258 -2.9495 2.9858 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336

JOB |

Energies

Energy Value Units
SCF Done: -535.360843933 Eh

Energy Value Units
HF -535.3608439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1258 -2.9495 2.9858 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336

JOB |

Energies

Energy Value Units
SCF Done: -535.360843933 Eh

Energy Value Units
HF -535.3608439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1258 -2.9495 2.9858 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -535.380221104 Eh

Energy Value Units
HF -535.3802211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0586 -2.8077 2.8482 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2036 -37.3022 -57.2725 0.9437 -6.1938 13.9738

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