GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496070
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

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Energies

Energy Value Units
SCF Done: -535.361244743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4659 1.4863 1.6007 6.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385

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Energies

Energy Value Units
SCF Done: -535.361244743 Eh
Zero-point correction 0.170171 Eh
Thermal correction to Energy 0.188149 Eh
Thermal correction to Enthalpy 0.189094 Eh
Thermal correction to Gibbs Free Energy 0.125086 Eh
Sum of electronic and zero-point Energies -535.191074 Eh
Sum of electronic and thermal Energies -535.173095 Eh
Sum of electronic and thermal Enthalpies -535.172151 Eh
Sum of electronic and thermal Free Energies -535.236159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4659 1.4863 1.6007 6.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385

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Energies

Energy Value Units
SCF Done: -535.361244743 Eh

Energy Value Units
HF -535.3612447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4659 1.4863 1.6007 6.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385

JOB |

Energies

Energy Value Units
SCF Done: -535.361244743 Eh

Energy Value Units
HF -535.3612447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4659 1.4863 1.6007 6.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0968 -39.9155 -50.1402 -6.3171 0.2956 10.4385

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.380215689 Eh

Energy Value Units
HF -535.3802157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2271 1.4374 1.5072 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4240 -39.5591 -49.5310 -6.0619 0.2763 10.1763

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