GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499055
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: -458.842524685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 3.0359 -0.6569 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7267 -38.5362 -40.6001 -3.2352 -0.1208 3.9750

JOB |

Energies

Energy Value Units
SCF Done: -458.842524685 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 0.108913 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 -458.733611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 3.0359 -0.6569 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7267 -38.5362 -40.6001 -3.2353 -0.1208 3.9750

JOB |

Energies

Energy Value Units
SCF Done: -458.842524685 Eh

Energy Value Units
HF -458.8425247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 3.0359 -0.6569 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7267 -38.5362 -40.6001 -3.2353 -0.1208 3.9750

JOB |

Energies

Energy Value Units
SCF Done: -458.842524685 Eh

Energy Value Units
HF -458.8425247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 3.0359 -0.6569 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7267 -38.5362 -40.6001 -3.2353 -0.1208 3.9750

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861707255 Eh

Energy Value Units
HF -458.8617073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5773 2.8488 -0.6106 3.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9937 -38.1053 -40.0917 -3.0510 -0.0815 3.7615

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