GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497417
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: -688.771603133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 -1.5774 2.1238 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708

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Energies

Energy Value Units
SCF Done: -688.771603133 Eh
Zero-point correction 0.232469 Eh
Thermal correction to Energy 0.254898 Eh
Thermal correction to Enthalpy 0.255842 Eh
Thermal correction to Gibbs Free Energy 0.181824 Eh
Sum of electronic and zero-point Energies -688.539135 Eh
Sum of electronic and thermal Energies -688.516705 Eh
Sum of electronic and thermal Enthalpies -688.515761 Eh
Sum of electronic and thermal Free Energies -688.589779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 -1.5774 2.1238 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708

JOB |

Energies

Energy Value Units
SCF Done: -688.771603133 Eh

Energy Value Units
HF -688.7716031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 -1.5774 2.1238 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708

JOB |

Energies

Energy Value Units
SCF Done: -688.771603133 Eh

Energy Value Units
HF -688.7716031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 -1.5774 2.1238 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708

JOB |

Energies

Energy Value Units
SCF Done: -688.795727186 Eh

Energy Value Units
HF -688.7957272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3665 -1.4144 2.0947 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6009 -43.6032 -46.8523 17.8570 -5.5229 1.4017

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