GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498739
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.877745720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3654 4.8360 2.7281 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359

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Energies

Energy Value Units
SCF Done: -458.877745720 Eh
Zero-point correction 0.145388 Eh
Thermal correction to Energy 0.160929 Eh
Thermal correction to Enthalpy 0.161873 Eh
Thermal correction to Gibbs Free Energy 0.102194 Eh
Sum of electronic and zero-point Energies -458.732358 Eh
Sum of electronic and thermal Energies -458.716817 Eh
Sum of electronic and thermal Enthalpies -458.715873 Eh
Sum of electronic and thermal Free Energies -458.775552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3654 4.8360 2.7281 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359

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Energies

Energy Value Units
SCF Done: -458.877745720 Eh

Energy Value Units
HF -458.8777457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3654 4.8360 2.7281 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359

JOB |

Energies

Energy Value Units
SCF Done: -458.877745720 Eh

Energy Value Units
HF -458.8777457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3654 4.8360 2.7281 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894252160 Eh

Energy Value Units
HF -458.8942522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1623 4.6659 2.5497 6.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7433 -41.5789 -45.9920 2.5446 -8.9428 0.1890

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