GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497447
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: -688.768915439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -0.2116 -1.8891 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -688.768915439 Eh
Zero-point correction 0.231681 Eh
Thermal correction to Energy 0.254621 Eh
Thermal correction to Enthalpy 0.255565 Eh
Thermal correction to Gibbs Free Energy 0.178887 Eh
Sum of electronic and zero-point Energies -688.537234 Eh
Sum of electronic and thermal Energies -688.514295 Eh
Sum of electronic and thermal Enthalpies -688.513351 Eh
Sum of electronic and thermal Free Energies -688.590028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -0.2116 -1.8891 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -688.768915439 Eh

Energy Value Units
HF -688.7689154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -0.2116 -1.8891 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -688.768915439 Eh

Energy Value Units
HF -688.7689154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -0.2116 -1.8891 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -688.793351902 Eh

Energy Value Units
HF -688.7933519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5542 -0.2780 -1.7840 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2169 -52.7126 -37.1886 10.0544 6.3744 0.0512

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