GENERAL INFO

Title: /3H2O/3Agua-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495980
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6O3
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: -229.407959918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.1356 1.0821 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962

JOB |

Energies

Energy Value Units
SCF Done: -229.407959918 Eh
Zero-point correction 0.073073 Eh
Thermal correction to Energy 0.080396 Eh
Thermal correction to Enthalpy 0.081340 Eh
Thermal correction to Gibbs Free Energy 0.043887 Eh
Sum of electronic and zero-point Energies -229.334887 Eh
Sum of electronic and thermal Energies -229.327564 Eh
Sum of electronic and thermal Enthalpies -229.326620 Eh
Sum of electronic and thermal Free Energies -229.364073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.1356 1.0821 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962

JOB |

Energies

Energy Value Units
SCF Done: -229.407959918 Eh

Energy Value Units
HF -229.4079599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.1356 1.0821 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962

JOB |

Energies

Energy Value Units
SCF Done: -229.407959918 Eh

Energy Value Units
HF -229.4079599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.1356 1.0821 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -229.418650734 Eh

Energy Value Units
HF -229.4186507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -0.1265 0.9903 0.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6838 -17.0344 -20.5690 0.1218 -0.2609 -6.0050

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