GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499098
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: -458.841059268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 2.1108 1.6156 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678

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Energies

Energy Value Units
SCF Done: -458.841059268 Eh
Zero-point correction 0.149096 Eh
Thermal correction to Energy 0.164383 Eh
Thermal correction to Enthalpy 0.165327 Eh
Thermal correction to Gibbs Free Energy 0.106793 Eh
Sum of electronic and zero-point Energies -458.691963 Eh
Sum of electronic and thermal Energies -458.676676 Eh
Sum of electronic and thermal Enthalpies -458.675732 Eh
Sum of electronic and thermal Free Energies -458.734266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 2.1108 1.6156 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678

JOB |

Energies

Energy Value Units
SCF Done: -458.841059268 Eh

Energy Value Units
HF -458.8410593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 2.1108 1.6156 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678

JOB |

Energies

Energy Value Units
SCF Done: -458.841059268 Eh

Energy Value Units
HF -458.8410593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 2.1108 1.6156 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.859560952 Eh

Energy Value Units
HF -458.859561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 1.9615 1.4821 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1339 -35.6331 -35.0184 5.3802 2.7256 -3.5453

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