GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498713
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: -458.877901394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4939 4.9112 0.5880 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110

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Energies

Energy Value Units
SCF Done: -458.877901394 Eh
Zero-point correction 0.145166 Eh
Thermal correction to Energy 0.160800 Eh
Thermal correction to Enthalpy 0.161745 Eh
Thermal correction to Gibbs Free Energy 0.101750 Eh
Sum of electronic and zero-point Energies -458.732735 Eh
Sum of electronic and thermal Energies -458.717101 Eh
Sum of electronic and thermal Enthalpies -458.716157 Eh
Sum of electronic and thermal Free Energies -458.776152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4939 4.9112 0.5880 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110

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Energies

Energy Value Units
SCF Done: -458.877901394 Eh

Energy Value Units
HF -458.8779014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4939 4.9112 0.5880 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110

JOB |

Energies

Energy Value Units
SCF Done: -458.877901394 Eh

Energy Value Units
HF -458.8779014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4939 4.9112 0.5880 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4342 -44.9996 -38.8844 6.4509 -4.1301 2.1110

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894377886 Eh

Energy Value Units
HF -458.8943779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 4.7255 0.5124 4.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1730 -44.3911 -38.4621 6.2215 -4.0111 1.9986

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