GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498810
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: -458.877613812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 3.8973 -0.6154 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966

JOB |

Energies

Energy Value Units
SCF Done: -458.877613812 Eh
Zero-point correction 0.145328 Eh
Thermal correction to Energy 0.160847 Eh
Thermal correction to Enthalpy 0.161791 Eh
Thermal correction to Gibbs Free Energy 0.103248 Eh
Sum of electronic and zero-point Energies -458.732286 Eh
Sum of electronic and thermal Energies -458.716767 Eh
Sum of electronic and thermal Enthalpies -458.715823 Eh
Sum of electronic and thermal Free Energies -458.774366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 3.8973 -0.6154 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966

JOB |

Energies

Energy Value Units
SCF Done: -458.877613812 Eh

Energy Value Units
HF -458.8776138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 3.8973 -0.6154 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966

JOB |

Energies

Energy Value Units
SCF Done: -458.877613812 Eh

Energy Value Units
HF -458.8776138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 3.8973 -0.6154 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4333 -33.7010 -40.2970 7.9042 -1.5001 7.1966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.894039448 Eh

Energy Value Units
HF -458.8940394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8519 3.7558 -0.5816 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8641 -33.4319 -39.8619 7.5004 -1.4385 6.9655

Report data Creative Commons License
This HTML file Creative Commons License