GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499023
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: -458.844018962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 2.5465 -0.1026 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823

JOB |

Energies

Energy Value Units
SCF Done: -458.844018962 Eh
Zero-point correction 0.149952 Eh
Thermal correction to Energy 0.164683 Eh
Thermal correction to Enthalpy 0.165628 Eh
Thermal correction to Gibbs Free Energy 0.108932 Eh
Sum of electronic and zero-point Energies -458.694067 Eh
Sum of electronic and thermal Energies -458.679336 Eh
Sum of electronic and thermal Enthalpies -458.678391 Eh
Sum of electronic and thermal Free Energies -458.735087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 2.5465 -0.1026 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823

JOB |

Energies

Energy Value Units
SCF Done: -458.844018962 Eh

Energy Value Units
HF -458.844019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 2.5465 -0.1026 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823

JOB |

Energies

Energy Value Units
SCF Done: -458.844018962 Eh

Energy Value Units
HF -458.844019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 2.5465 -0.1026 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.863011275 Eh

Energy Value Units
HF -458.8630113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1945 2.3886 -0.1019 2.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0128 -35.7131 -37.4537 0.6164 0.3810 -3.4106

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