GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497324
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: -688.767807668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6456 -0.6286 1.8940 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4953 -23.9305 -59.3934 6.8820 -7.5092 14.0971

JOB |

Energies

Energy Value Units
SCF Done: -688.767807668 Eh
Zero-point correction 0.231949 Eh
Thermal correction to Energy 0.255041 Eh
Thermal correction to Enthalpy 0.255986 Eh
Thermal correction to Gibbs Free Energy 0.180118 Eh
Sum of electronic and zero-point Energies -688.535859 Eh
Sum of electronic and thermal Energies -688.512766 Eh
Sum of electronic and thermal Enthalpies -688.511822 Eh
Sum of electronic and thermal Free Energies -688.587690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6456 -0.6286 1.8940 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4954 -23.9305 -59.3934 6.8820 -7.5092 14.0971

JOB |

Energies

Energy Value Units
SCF Done: -688.767807668 Eh

Energy Value Units
HF -688.7678077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6456 -0.6286 1.8940 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4953 -23.9304 -59.3934 6.8820 -7.5092 14.0971

JOB |

Energies

Energy Value Units
SCF Done: -688.767807668 Eh

Energy Value Units
HF -688.7678077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6456 -0.6286 1.8940 5.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4953 -23.9304 -59.3934 6.8820 -7.5092 14.0971

JOB |

Energies

Energy Value Units
SCF Done: -688.791955469 Eh

Energy Value Units
HF -688.7919555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5690 -0.5496 1.7082 4.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3091 -24.1957 -58.4765 6.8475 -7.1425 13.7293

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