GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498802
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: -458.874240056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -1.2283 1.3248 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649

JOB |

Energies

Energy Value Units
SCF Done: -458.874240056 Eh
Zero-point correction 0.144855 Eh
Thermal correction to Energy 0.160760 Eh
Thermal correction to Enthalpy 0.161704 Eh
Thermal correction to Gibbs Free Energy 0.100685 Eh
Sum of electronic and zero-point Energies -458.729385 Eh
Sum of electronic and thermal Energies -458.713480 Eh
Sum of electronic and thermal Enthalpies -458.712536 Eh
Sum of electronic and thermal Free Energies -458.773555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -1.2283 1.3248 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649

JOB |

Energies

Energy Value Units
SCF Done: -458.874240056 Eh

Energy Value Units
HF -458.8742401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -1.2283 1.3248 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649

JOB |

Energies

Energy Value Units
SCF Done: -458.874240056 Eh

Energy Value Units
HF -458.8742401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 -1.2283 1.3248 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.890730842 Eh

Energy Value Units
HF -458.8907308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 -1.1463 1.2528 1.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0033 -51.1932 -36.9955 0.4481 5.5751 -8.8444

Report data Creative Commons License
This HTML file Creative Commons License