GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498723
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: -458.878060274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -6.0654 -2.1782 7.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910

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Energies

Energy Value Units
SCF Done: -458.878060274 Eh
Zero-point correction 0.145499 Eh
Thermal correction to Energy 0.160051 Eh
Thermal correction to Enthalpy 0.160995 Eh
Thermal correction to Gibbs Free Energy 0.105603 Eh
Sum of electronic and zero-point Energies -458.732561 Eh
Sum of electronic and thermal Energies -458.718010 Eh
Sum of electronic and thermal Enthalpies -458.717065 Eh
Sum of electronic and thermal Free Energies -458.772457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -6.0654 -2.1782 7.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910

JOB |

Energies

Energy Value Units
SCF Done: -458.878060274 Eh

Energy Value Units
HF -458.8780603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -6.0654 -2.1782 7.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910

JOB |

Energies

Energy Value Units
SCF Done: -458.878060274 Eh

Energy Value Units
HF -458.8780603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7405 -6.0654 -2.1782 7.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894519795 Eh

Energy Value Units
HF -458.8945198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5519 -5.8261 -2.1022 6.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7063 -42.3138 -34.7237 -6.1355 -5.4851 3.7824

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