GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497423
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: -688.769663933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9600 -2.0119 -1.6955 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184

JOB |

Energies

Energy Value Units
SCF Done: -688.769663933 Eh
Zero-point correction 0.231728 Eh
Thermal correction to Energy 0.254520 Eh
Thermal correction to Enthalpy 0.255464 Eh
Thermal correction to Gibbs Free Energy 0.179138 Eh
Sum of electronic and zero-point Energies -688.537936 Eh
Sum of electronic and thermal Energies -688.515144 Eh
Sum of electronic and thermal Enthalpies -688.514200 Eh
Sum of electronic and thermal Free Energies -688.590526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9600 -2.0119 -1.6955 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184

JOB |

Energies

Energy Value Units
SCF Done: -688.769663933 Eh

Energy Value Units
HF -688.7696639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9600 -2.0119 -1.6955 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184

JOB |

Energies

Energy Value Units
SCF Done: -688.769663933 Eh

Energy Value Units
HF -688.7696639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9600 -2.0119 -1.6955 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184

JOB |

Energies

Energy Value Units
SCF Done: -688.794025778 Eh

Energy Value Units
HF -688.7940258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7838 -1.8211 -1.6480 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2210 -45.0937 -40.9610 -12.8994 -4.8710 0.5813

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