GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499041
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: -458.842993288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 3.2197 1.3902 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099

JOB |

Energies

Energy Value Units
SCF Done: -458.842993288 Eh
Zero-point correction 0.149738 Eh
Thermal correction to Energy 0.164552 Eh
Thermal correction to Enthalpy 0.165496 Eh
Thermal correction to Gibbs Free Energy 0.108903 Eh
Sum of electronic and zero-point Energies -458.693255 Eh
Sum of electronic and thermal Energies -458.678441 Eh
Sum of electronic and thermal Enthalpies -458.677497 Eh
Sum of electronic and thermal Free Energies -458.734090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 3.2197 1.3902 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4328 -37.3598 -37.1749 -5.3573 2.3070 -3.8099

JOB |

Energies

Energy Value Units
SCF Done: -458.842993288 Eh

Energy Value Units
HF -458.8429933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 3.2197 1.3902 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099

JOB |

Energies

Energy Value Units
SCF Done: -458.842993288 Eh

Energy Value Units
HF -458.8429933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 3.2197 1.3902 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862121644 Eh

Energy Value Units
HF -458.8621216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 3.0221 1.2710 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2463 -36.9945 -36.9004 -4.9645 2.1580 -3.5860

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