GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497455
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: -688.770446094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 0.3424 -0.8232 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224

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Energies

Energy Value Units
SCF Done: -688.770446094 Eh
Zero-point correction 0.232146 Eh
Thermal correction to Energy 0.254641 Eh
Thermal correction to Enthalpy 0.255585 Eh
Thermal correction to Gibbs Free Energy 0.182594 Eh
Sum of electronic and zero-point Energies -688.538300 Eh
Sum of electronic and thermal Energies -688.515805 Eh
Sum of electronic and thermal Enthalpies -688.514861 Eh
Sum of electronic and thermal Free Energies -688.587852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 0.3424 -0.8232 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7287 -53.9273 -52.6012 14.0118 0.4387 1.2224

JOB |

Energies

Energy Value Units
SCF Done: -688.770446094 Eh

Energy Value Units
HF -688.7704461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 0.3424 -0.8232 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224

JOB |

Energies

Energy Value Units
SCF Done: -688.770446094 Eh

Energy Value Units
HF -688.7704461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 0.3424 -0.8232 1.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224

JOB |

Energies

Energy Value Units
SCF Done: -688.794725746 Eh

Energy Value Units
HF -688.7947257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2232 0.3586 -0.7953 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
1.2931 -53.2437 -51.9085 13.3723 0.4063 1.2061

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