GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498725
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

JOB |

Energies

Energy Value Units
SCF Done: -458.878061765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7005 6.0822 -2.1331 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480

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Energies

Energy Value Units
SCF Done: -458.878061765 Eh
Zero-point correction 0.145538 Eh
Thermal correction to Energy 0.161013 Eh
Thermal correction to Enthalpy 0.161957 Eh
Thermal correction to Gibbs Free Energy 0.101900 Eh
Sum of electronic and zero-point Energies -458.732523 Eh
Sum of electronic and thermal Energies -458.717049 Eh
Sum of electronic and thermal Enthalpies -458.716105 Eh
Sum of electronic and thermal Free Energies -458.776161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7005 6.0822 -2.1331 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480

JOB |

Energies

Energy Value Units
SCF Done: -458.878061765 Eh

Energy Value Units
HF -458.8780618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7005 6.0822 -2.1331 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480

JOB |

Energies

Energy Value Units
SCF Done: -458.878061765 Eh

Energy Value Units
HF -458.8780618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7005 6.0822 -2.1331 6.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894525108 Eh

Energy Value Units
HF -458.8945251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 5.8421 -2.0589 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7746 -42.3615 -34.6816 -6.1496 5.4960 -3.8371

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