GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496174
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: -535.320467890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 -5.5372 0.5311 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309

JOB |

Energies

Energy Value Units
SCF Done: -535.320467890 Eh
Zero-point correction 0.175695 Eh
Thermal correction to Energy 0.192823 Eh
Thermal correction to Enthalpy 0.193767 Eh
Thermal correction to Gibbs Free Energy 0.132261 Eh
Sum of electronic and zero-point Energies -535.144773 Eh
Sum of electronic and thermal Energies -535.127645 Eh
Sum of electronic and thermal Enthalpies -535.126701 Eh
Sum of electronic and thermal Free Energies -535.188207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 -5.5372 0.5311 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309

JOB |

Energies

Energy Value Units
SCF Done: -535.320467890 Eh

Energy Value Units
HF -535.3204679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 -5.5372 0.5311 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309

JOB |

Energies

Energy Value Units
SCF Done: -535.320467890 Eh

Energy Value Units
HF -535.3204679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 -5.5372 0.5311 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342649970 Eh

Energy Value Units
HF -535.34265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7300 -5.1795 0.4963 5.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2597 -35.9347 -48.8804 -3.4128 -2.8830 2.8335

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