GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497320
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: -688.769935859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -3.6765 -1.3533 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620

JOB |

Energies

Energy Value Units
SCF Done: -688.769935859 Eh
Zero-point correction 0.232964 Eh
Thermal correction to Energy 0.255166 Eh
Thermal correction to Enthalpy 0.256110 Eh
Thermal correction to Gibbs Free Energy 0.183733 Eh
Sum of electronic and zero-point Energies -688.536972 Eh
Sum of electronic and thermal Energies -688.514770 Eh
Sum of electronic and thermal Enthalpies -688.513826 Eh
Sum of electronic and thermal Free Energies -688.586203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -3.6765 -1.3533 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620

JOB |

Energies

Energy Value Units
SCF Done: -688.769935859 Eh

Energy Value Units
HF -688.7699359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -3.6765 -1.3533 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620

JOB |

Energies

Energy Value Units
SCF Done: -688.769935859 Eh

Energy Value Units
HF -688.7699359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -3.6765 -1.3533 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2943 -48.1034 -56.4685 -20.1485 12.0449 12.9620

JOB |

Energies

Energy Value Units
SCF Done: -688.794245117 Eh

Energy Value Units
HF -688.7942451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 -3.5236 -1.3103 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9130 -47.5266 -55.6228 -19.7508 11.5085 12.4591

Report data Creative Commons License
This HTML file Creative Commons License