GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499053
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

JOB |

Energies

Energy Value Units
SCF Done: -458.842524555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 3.0362 0.6687 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -458.842524555 Eh
Zero-point correction 0.149663 Eh
Thermal correction to Energy 0.164508 Eh
Thermal correction to Enthalpy 0.165452 Eh
Thermal correction to Gibbs Free Energy 0.108912 Eh
Sum of electronic and zero-point Energies -458.692861 Eh
Sum of electronic and thermal Energies -458.678017 Eh
Sum of electronic and thermal Enthalpies -458.677073 Eh
Sum of electronic and thermal Free Energies -458.733613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 3.0362 0.6687 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -458.842524555 Eh

Energy Value Units
HF -458.8425246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 3.0362 0.6687 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -458.842524555 Eh

Energy Value Units
HF -458.8425246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 3.0362 0.6687 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7345 -38.5351 -40.5917 3.2277 -0.1031 -3.9748

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.861707798 Eh

Energy Value Units
HF -458.8617078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5772 2.8491 0.6216 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0011 -38.1044 -40.0835 3.0441 -0.0647 -3.7615

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