GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498727
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: -458.877942349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 -5.4745 2.7142 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138

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Energies

Energy Value Units
SCF Done: -458.877942349 Eh
Zero-point correction 0.145470 Eh
Thermal correction to Energy 0.160950 Eh
Thermal correction to Enthalpy 0.161894 Eh
Thermal correction to Gibbs Free Energy 0.103557 Eh
Sum of electronic and zero-point Energies -458.732472 Eh
Sum of electronic and thermal Energies -458.716992 Eh
Sum of electronic and thermal Enthalpies -458.716048 Eh
Sum of electronic and thermal Free Energies -458.774386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 -5.4745 2.7142 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138

JOB |

Energies

Energy Value Units
SCF Done: -458.877942349 Eh

Energy Value Units
HF -458.8779423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 -5.4745 2.7142 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138

JOB |

Energies

Energy Value Units
SCF Done: -458.877942349 Eh

Energy Value Units
HF -458.8779423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5401 -5.4745 2.7142 6.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894457146 Eh

Energy Value Units
HF -458.8944571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4135 -5.2557 2.6228 6.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0885 -40.3957 -36.1235 7.0954 -2.3059 9.1708

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