GENERAL INFO

Title: /3H2O/3Agua-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495978
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: -229.407959945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.1375 1.0801 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965

JOB |

Energies

Energy Value Units
SCF Done: -229.407959945 Eh
Zero-point correction 0.073070 Eh
Thermal correction to Energy 0.080394 Eh
Thermal correction to Enthalpy 0.081338 Eh
Thermal correction to Gibbs Free Energy 0.043881 Eh
Sum of electronic and zero-point Energies -229.334890 Eh
Sum of electronic and thermal Energies -229.327566 Eh
Sum of electronic and thermal Enthalpies -229.326622 Eh
Sum of electronic and thermal Free Energies -229.364079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.1375 1.0801 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965

JOB |

Energies

Energy Value Units
SCF Done: -229.407959945 Eh

Energy Value Units
HF -229.4079599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.1375 1.0801 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965

JOB |

Energies

Energy Value Units
SCF Done: -229.407959945 Eh

Energy Value Units
HF -229.4079599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.1375 1.0801 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -229.418648068 Eh

Energy Value Units
HF -229.4186481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.1283 0.9884 0.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6755 -17.0295 -20.5729 0.1243 -0.2281 -6.0050

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