GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498947
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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: 1 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: -459.317769584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 3.9033 0.4553 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633

JOB |

Energies

Energy Value Units
SCF Done: -459.317769584 Eh
Zero-point correction 0.157175 Eh
Thermal correction to Energy 0.172611 Eh
Thermal correction to Enthalpy 0.173555 Eh
Thermal correction to Gibbs Free Energy 0.114807 Eh
Sum of electronic and zero-point Energies -459.160595 Eh
Sum of electronic and thermal Energies -459.145159 Eh
Sum of electronic and thermal Enthalpies -459.144215 Eh
Sum of electronic and thermal Free Energies -459.202962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 3.9033 0.4553 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633

JOB |

Energies

Energy Value Units
SCF Done: -459.317769584 Eh

Energy Value Units
HF -459.3177696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 3.9033 0.4553 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633

JOB |

Energies

Energy Value Units
SCF Done: -459.317769584 Eh

Energy Value Units
HF -459.3177696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 3.9033 0.4553 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
10.3772 -23.0385 -38.1719 -3.4390 5.2041 -0.3633

JOB |

Energies

Energy Value Units
SCF Done: -459.334408739 Eh

Energy Value Units
HF -459.3344087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6349 3.7791 0.4375 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7090 -22.9031 -37.6646 -3.4760 4.9912 -0.3206

Report data Creative Commons License
This HTML file Creative Commons License