GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498768
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: -458.877878373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 5.7097 3.0243 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039

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Energies

Energy Value Units
SCF Done: -458.877878373 Eh
Zero-point correction 0.145544 Eh
Thermal correction to Energy 0.160941 Eh
Thermal correction to Enthalpy 0.161885 Eh
Thermal correction to Gibbs Free Energy 0.103910 Eh
Sum of electronic and zero-point Energies -458.732334 Eh
Sum of electronic and thermal Energies -458.716938 Eh
Sum of electronic and thermal Enthalpies -458.715994 Eh
Sum of electronic and thermal Free Energies -458.773968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 5.7097 3.0243 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039

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Energies

Energy Value Units
SCF Done: -458.877878373 Eh

Energy Value Units
HF -458.8778784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 5.7097 3.0243 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039

JOB |

Energies

Energy Value Units
SCF Done: -458.877878373 Eh

Energy Value Units
HF -458.8778784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 5.7097 3.0243 7.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894311545 Eh

Energy Value Units
HF -458.8943115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7467 5.4753 2.8646 7.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2431 -39.2935 -33.7546 -5.6551 10.0291 1.2266

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