GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496220
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: -535.322291308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 -1.5589 -0.6748 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360

JOB |

Energies

Energy Value Units
SCF Done: -535.322291308 Eh
Zero-point correction 0.176756 Eh
Thermal correction to Energy 0.193456 Eh
Thermal correction to Enthalpy 0.194400 Eh
Thermal correction to Gibbs Free Energy 0.134601 Eh
Sum of electronic and zero-point Energies -535.145535 Eh
Sum of electronic and thermal Energies -535.128835 Eh
Sum of electronic and thermal Enthalpies -535.127891 Eh
Sum of electronic and thermal Free Energies -535.187690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 -1.5589 -0.6748 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360

JOB |

Energies

Energy Value Units
SCF Done: -535.322291308 Eh

Energy Value Units
HF -535.3222913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 -1.5589 -0.6748 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360

JOB |

Energies

Energy Value Units
SCF Done: -535.322291308 Eh

Energy Value Units
HF -535.3222913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 -1.5589 -0.6748 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9994 -39.0998 -57.7899 -1.0661 -8.0186 0.2360

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344412566 Eh

Energy Value Units
HF -535.3444126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 -1.4370 -0.6118 1.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3285 -39.0060 -56.8385 -0.9401 -7.4760 0.2863

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