GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498790
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: -458.874482015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 -1.3481 2.5218 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660

JOB |

Energies

Energy Value Units
SCF Done: -458.874482015 Eh
Zero-point correction 0.144183 Eh
Thermal correction to Energy 0.160373 Eh
Thermal correction to Enthalpy 0.161317 Eh
Thermal correction to Gibbs Free Energy 0.098715 Eh
Sum of electronic and zero-point Energies -458.730299 Eh
Sum of electronic and thermal Energies -458.714109 Eh
Sum of electronic and thermal Enthalpies -458.713165 Eh
Sum of electronic and thermal Free Energies -458.775767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 -1.3481 2.5218 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660

JOB |

Energies

Energy Value Units
SCF Done: -458.874482015 Eh

Energy Value Units
HF -458.874482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 -1.3481 2.5218 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660

JOB |

Energies

Energy Value Units
SCF Done: -458.874482015 Eh

Energy Value Units
HF -458.874482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 -1.3481 2.5218 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.890712477 Eh

Energy Value Units
HF -458.8907125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6240 -1.2763 2.3903 3.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9061 -48.3779 -36.7990 5.2322 -4.7979 -9.3092

Report data Creative Commons License
This HTML file Creative Commons License