GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496202
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -535.360831404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 -0.4672 5.4333 6.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601

JOB |

Energies

Energy Value Units
SCF Done: -535.360831404 Eh
Zero-point correction 0.170476 Eh
Thermal correction to Energy 0.188399 Eh
Thermal correction to Enthalpy 0.189343 Eh
Thermal correction to Gibbs Free Energy 0.125731 Eh
Sum of electronic and zero-point Energies -535.190355 Eh
Sum of electronic and thermal Energies -535.172433 Eh
Sum of electronic and thermal Enthalpies -535.171489 Eh
Sum of electronic and thermal Free Energies -535.235101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 -0.4672 5.4333 6.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601

JOB |

Energies

Energy Value Units
SCF Done: -535.360831404 Eh

Energy Value Units
HF -535.3608314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 -0.4672 5.4333 6.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601

JOB |

Energies

Energy Value Units
SCF Done: -535.360831404 Eh

Energy Value Units
HF -535.3608314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 -0.4672 5.4333 6.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8774 -47.7688 -47.9378 -20.8912 -2.3488 -9.3601

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.379909403 Eh

Energy Value Units
HF -535.3799094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8168 -0.4394 5.2670 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4812 -47.1894 -47.2833 -19.9564 -2.2322 -8.9713

Report data Creative Commons License
This HTML file Creative Commons License