GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498741
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: -458.877430559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.5588 0.0305 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932

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Energies

Energy Value Units
SCF Done: -458.877430559 Eh
Zero-point correction 0.145512 Eh
Thermal correction to Energy 0.160896 Eh
Thermal correction to Enthalpy 0.161840 Eh
Thermal correction to Gibbs Free Energy 0.103489 Eh
Sum of electronic and zero-point Energies -458.731919 Eh
Sum of electronic and thermal Energies -458.716535 Eh
Sum of electronic and thermal Enthalpies -458.715591 Eh
Sum of electronic and thermal Free Energies -458.773941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.5588 0.0305 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932

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Energies

Energy Value Units
SCF Done: -458.877430559 Eh

Energy Value Units
HF -458.8774306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.5588 0.0305 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932

JOB |

Energies

Energy Value Units
SCF Done: -458.877430559 Eh

Energy Value Units
HF -458.8774306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.5588 0.0305 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894182983 Eh

Energy Value Units
HF -458.894183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.4246 0.0491 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8372 -39.9573 -37.4360 0.0017 0.0075 4.0621

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