GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498788
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: -458.874297297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 -1.8769 1.3463 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801

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Energies

Energy Value Units
SCF Done: -458.874297297 Eh
Zero-point correction 0.144668 Eh
Thermal correction to Energy 0.160636 Eh
Thermal correction to Enthalpy 0.161580 Eh
Thermal correction to Gibbs Free Energy 0.100365 Eh
Sum of electronic and zero-point Energies -458.729630 Eh
Sum of electronic and thermal Energies -458.713661 Eh
Sum of electronic and thermal Enthalpies -458.712717 Eh
Sum of electronic and thermal Free Energies -458.773932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 -1.8769 1.3463 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801

JOB |

Energies

Energy Value Units
SCF Done: -458.874297297 Eh

Energy Value Units
HF -458.8742973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 -1.8769 1.3463 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801

JOB |

Energies

Energy Value Units
SCF Done: -458.874297297 Eh

Energy Value Units
HF -458.8742973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 -1.8769 1.3463 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7962 -51.2651 -37.9342 -5.2508 -7.2538 -7.9801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.890797693 Eh

Energy Value Units
HF -458.8907977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6855 -1.7950 1.2705 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8624 -50.2820 -37.6157 -5.0242 -6.8800 -7.6089

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