GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495426
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
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: -382.395138230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 -0.3426 1.6930 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718

JOB |

Energies

Energy Value Units
SCF Done: -382.395138230 Eh
Zero-point correction 0.119719 Eh
Thermal correction to Energy 0.131204 Eh
Thermal correction to Enthalpy 0.132148 Eh
Thermal correction to Gibbs Free Energy 0.083815 Eh
Sum of electronic and zero-point Energies -382.275419 Eh
Sum of electronic and thermal Energies -382.263934 Eh
Sum of electronic and thermal Enthalpies -382.262990 Eh
Sum of electronic and thermal Free Energies -382.311323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 -0.3426 1.6930 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718

JOB |

Energies

Energy Value Units
SCF Done: -382.395138230 Eh

Energy Value Units
HF -382.3951382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 -0.3426 1.6930 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718

JOB |

Energies

Energy Value Units
SCF Done: -382.395138230 Eh

Energy Value Units
HF -382.3951382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 -0.3426 1.6930 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.408770009 Eh

Energy Value Units
HF -382.40877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 -0.3205 1.6031 2.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6376 -29.5210 -29.3452 1.8811 -6.4060 -12.7769

Report data Creative Commons License
This HTML file Creative Commons License