GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497389
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: -688.769891327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9255 -1.3567 0.5048 10.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381

JOB |

Energies

Energy Value Units
SCF Done: -688.769891327 Eh
Zero-point correction 0.232212 Eh
Thermal correction to Energy 0.254723 Eh
Thermal correction to Enthalpy 0.255667 Eh
Thermal correction to Gibbs Free Energy 0.181889 Eh
Sum of electronic and zero-point Energies -688.537679 Eh
Sum of electronic and thermal Energies -688.515168 Eh
Sum of electronic and thermal Enthalpies -688.514224 Eh
Sum of electronic and thermal Free Energies -688.588002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9255 -1.3567 0.5048 10.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381

JOB |

Energies

Energy Value Units
SCF Done: -688.769891327 Eh

Energy Value Units
HF -688.7698913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9255 -1.3567 0.5048 10.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381

JOB |

Energies

Energy Value Units
SCF Done: -688.769891327 Eh

Energy Value Units
HF -688.7698913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9255 -1.3567 0.5048 10.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381

JOB |

Energies

Energy Value Units
SCF Done: -688.794093175 Eh

Energy Value Units
HF -688.7940932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5487 -1.3706 0.3367 9.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9169 -40.4421 -46.8149 -3.4823 4.5161 -7.2360

Report data Creative Commons License
This HTML file Creative Commons License