GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497365
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: -688.766515793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 -2.5590 -0.6599 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -688.766515793 Eh
Zero-point correction 0.231584 Eh
Thermal correction to Energy 0.254717 Eh
Thermal correction to Enthalpy 0.255661 Eh
Thermal correction to Gibbs Free Energy 0.178451 Eh
Sum of electronic and zero-point Energies -688.534932 Eh
Sum of electronic and thermal Energies -688.511799 Eh
Sum of electronic and thermal Enthalpies -688.510854 Eh
Sum of electronic and thermal Free Energies -688.588064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 -2.5590 -0.6599 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -688.766515793 Eh

Energy Value Units
HF -688.7665158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 -2.5590 -0.6599 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -688.766515793 Eh

Energy Value Units
HF -688.7665158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8598 -2.5590 -0.6599 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226

JOB |

Energies

Energy Value Units
SCF Done: -688.790795720 Eh

Energy Value Units
HF -688.7907957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9486 -2.4431 -0.7246 2.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1924 -49.6036 -38.2313 1.6681 6.6584 -3.8222

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