GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499033
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: -458.842288224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 3.3350 -3.7236 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800

JOB |

Energies

Energy Value Units
SCF Done: -458.842288224 Eh
Zero-point correction 0.150012 Eh
Thermal correction to Energy 0.164738 Eh
Thermal correction to Enthalpy 0.165682 Eh
Thermal correction to Gibbs Free Energy 0.109688 Eh
Sum of electronic and zero-point Energies -458.692276 Eh
Sum of electronic and thermal Energies -458.677550 Eh
Sum of electronic and thermal Enthalpies -458.676606 Eh
Sum of electronic and thermal Free Energies -458.732600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 3.3350 -3.7236 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800

JOB |

Energies

Energy Value Units
SCF Done: -458.842288224 Eh

Energy Value Units
HF -458.8422882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 3.3350 -3.7236 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800

JOB |

Energies

Energy Value Units
SCF Done: -458.842288224 Eh

Energy Value Units
HF -458.8422882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 3.3350 -3.7236 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6407 -35.3186 -44.5695 -1.9899 2.5756 -1.2800

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.861449513 Eh

Energy Value Units
HF -458.8614495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 3.1193 -3.4641 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5683 -35.1424 -43.9446 -1.8453 2.3454 -1.2295

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