GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496206
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: -535.357926503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 3.5956 -0.8544 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872

JOB |

Energies

Energy Value Units
SCF Done: -535.357926503 Eh
Zero-point correction 0.169590 Eh
Thermal correction to Energy 0.188011 Eh
Thermal correction to Enthalpy 0.188955 Eh
Thermal correction to Gibbs Free Energy 0.122368 Eh
Sum of electronic and zero-point Energies -535.188336 Eh
Sum of electronic and thermal Energies -535.169915 Eh
Sum of electronic and thermal Enthalpies -535.168971 Eh
Sum of electronic and thermal Free Energies -535.235558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 3.5956 -0.8544 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872

JOB |

Energies

Energy Value Units
SCF Done: -535.357926503 Eh

Energy Value Units
HF -535.3579265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 3.5956 -0.8544 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872

JOB |

Energies

Energy Value Units
SCF Done: -535.357926503 Eh

Energy Value Units
HF -535.3579265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 3.5956 -0.8544 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0317 -53.6846 -47.8925 -6.2735 -8.6956 -10.4872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.376991175 Eh

Energy Value Units
HF -535.3769912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 3.4758 -0.7988 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1131 -52.8509 -47.3592 -6.0420 -8.3150 -9.9922

Report data Creative Commons License
This HTML file Creative Commons License