GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496142
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: -535.360747074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2007 -4.6932 0.8812 8.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2788 -61.7778 -36.4937 7.2585 -7.7309 -3.6740

JOB |

Energies

Energy Value Units
SCF Done: -535.360747074 Eh
Zero-point correction 0.170632 Eh
Thermal correction to Energy 0.188446 Eh
Thermal correction to Enthalpy 0.189390 Eh
Thermal correction to Gibbs Free Energy 0.126103 Eh
Sum of electronic and zero-point Energies -535.190115 Eh
Sum of electronic and thermal Energies -535.172301 Eh
Sum of electronic and thermal Enthalpies -535.171357 Eh
Sum of electronic and thermal Free Energies -535.234644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2007 -4.6932 0.8812 8.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2788 -61.7779 -36.4937 7.2585 -7.7309 -3.6740

JOB |

Energies

Energy Value Units
SCF Done: -535.360747074 Eh

Energy Value Units
HF -535.3607471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2007 -4.6932 0.8812 8.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2787 -61.7779 -36.4937 7.2585 -7.7309 -3.6740

JOB |

Energies

Energy Value Units
SCF Done: -535.360747074 Eh

Energy Value Units
HF -535.3607471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2007 -4.6932 0.8812 8.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2787 -61.7779 -36.4937 7.2585 -7.7309 -3.6740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.379961974 Eh

Energy Value Units
HF -535.379962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9185 -4.5215 0.8660 8.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6014 -60.5436 -36.3378 7.0596 -7.4021 -3.5667

Report data Creative Commons License
This HTML file Creative Commons License