GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499057
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
2.8129 3.0384 -0.6652 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764

JOB |

Energies

Energy Value Units
SCF Done: -458.842524555 Eh
Zero-point correction 0.149661 Eh
Thermal correction to Energy 0.164508 Eh
Thermal correction to Enthalpy 0.165452 Eh
Thermal correction to Gibbs Free Energy 0.108908 Eh
Sum of electronic and zero-point Energies -458.692863 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 -458.733617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 3.0384 -0.6652 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764

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
2.8129 3.0384 -0.6652 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764

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
2.8129 3.0384 -0.6652 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7358 -38.5360 -40.5879 3.2427 0.0976 3.9764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861707188 Eh

Energy Value Units
HF -458.8617072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5739 2.8511 -0.6183 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0024 -38.1050 -40.0801 3.0580 0.0597 3.7628

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