GENERAL INFO

Title: /8H2O/8h2O-solo/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495698
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16O8
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: -611.844507022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 2.6651 -0.0193 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696

JOB |

Energies

Energy Value Units
SCF Done: -611.844507022 Eh
Zero-point correction 0.195763 Eh
Thermal correction to Energy 0.215989 Eh
Thermal correction to Enthalpy 0.216933 Eh
Thermal correction to Gibbs Free Energy 0.148559 Eh
Sum of electronic and zero-point Energies -611.648744 Eh
Sum of electronic and thermal Energies -611.628518 Eh
Sum of electronic and thermal Enthalpies -611.627574 Eh
Sum of electronic and thermal Free Energies -611.695948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 2.6651 -0.0193 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696

JOB |

Energies

Energy Value Units
SCF Done: -611.844507022 Eh

Energy Value Units
HF -611.844507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 2.6651 -0.0193 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696

JOB |

Energies

Energy Value Units
SCF Done: -611.844507022 Eh

Energy Value Units
HF -611.844507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 2.6651 -0.0193 2.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8719 -45.3101 -63.7026 -9.0456 -6.5457 -4.8696

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.865989459 Eh

Energy Value Units
HF -611.8659895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 2.5654 0.0343 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5977 -44.9114 -62.7131 -8.7219 -6.2871 -4.7303

Report data Creative Commons License
This HTML file Creative Commons License