GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495990
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: -535.360829239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 0.9014 -8.3192 9.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893

JOB |

Energies

Energy Value Units
SCF Done: -535.360829239 Eh
Zero-point correction 0.170868 Eh
Thermal correction to Energy 0.188605 Eh
Thermal correction to Enthalpy 0.189549 Eh
Thermal correction to Gibbs Free Energy 0.126679 Eh
Sum of electronic and zero-point Energies -535.189961 Eh
Sum of electronic and thermal Energies -535.172224 Eh
Sum of electronic and thermal Enthalpies -535.171280 Eh
Sum of electronic and thermal Free Energies -535.234150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 0.9014 -8.3192 9.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9526 -48.3000 -46.8336 -11.4637 -4.9175 7.7893

JOB |

Energies

Energy Value Units
SCF Done: -535.360829239 Eh

Energy Value Units
HF -535.3608292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 0.9014 -8.3192 9.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893

JOB |

Energies

Energy Value Units
SCF Done: -535.360829239 Eh

Energy Value Units
HF -535.3608292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 0.9014 -8.3192 9.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9526 -48.3000 -46.8337 -11.4637 -4.9175 7.7893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.380014886 Eh

Energy Value Units
HF -535.3800149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2347 0.8351 -7.9948 8.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1805 -47.6918 -46.2239 -10.9653 -4.6724 7.4807

Report data Creative Commons License
This HTML file Creative Commons License