GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496194
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.323887533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 -1.2105 -0.4350 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561

JOB |

Energies

Energy Value Units
SCF Done: -535.323887533 Eh
Zero-point correction 0.176935 Eh
Thermal correction to Energy 0.193430 Eh
Thermal correction to Enthalpy 0.194374 Eh
Thermal correction to Gibbs Free Energy 0.135038 Eh
Sum of electronic and zero-point Energies -535.146953 Eh
Sum of electronic and thermal Energies -535.130458 Eh
Sum of electronic and thermal Enthalpies -535.129514 Eh
Sum of electronic and thermal Free Energies -535.188849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 -1.2105 -0.4350 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561

JOB |

Energies

Energy Value Units
SCF Done: -535.323887533 Eh

Energy Value Units
HF -535.3238875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 -1.2105 -0.4350 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561

JOB |

Energies

Energy Value Units
SCF Done: -535.323887533 Eh

Energy Value Units
HF -535.3238875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7213 -1.2105 -0.4350 3.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345707636 Eh

Energy Value Units
HF -535.3457076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5583 -1.1722 -0.3900 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3682 -40.0581 -41.9990 -9.5429 -2.8483 -7.4796

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