GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498745
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: -458.877925171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 5.3190 1.3444 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295

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Energies

Energy Value Units
SCF Done: -458.877925171 Eh
Zero-point correction 0.145317 Eh
Thermal correction to Energy 0.160793 Eh
Thermal correction to Enthalpy 0.161737 Eh
Thermal correction to Gibbs Free Energy 0.103489 Eh
Sum of electronic and zero-point Energies -458.732608 Eh
Sum of electronic and thermal Energies -458.717132 Eh
Sum of electronic and thermal Enthalpies -458.716188 Eh
Sum of electronic and thermal Free Energies -458.774436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 5.3190 1.3444 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295

JOB |

Energies

Energy Value Units
SCF Done: -458.877925171 Eh

Energy Value Units
HF -458.8779252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 5.3190 1.3444 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295

JOB |

Energies

Energy Value Units
SCF Done: -458.877925171 Eh

Energy Value Units
HF -458.8779252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4529 5.3190 1.3444 5.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894363296 Eh

Energy Value Units
HF -458.8943633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4475 5.1071 1.2698 5.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7952 -38.8349 -40.9062 -5.0695 6.7302 -5.5008

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