GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497338
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: -688.765782686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 2.0830 -0.0316 5.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661

JOB |

Energies

Energy Value Units
SCF Done: -688.765782686 Eh
Zero-point correction 0.231059 Eh
Thermal correction to Energy 0.254379 Eh
Thermal correction to Enthalpy 0.255323 Eh
Thermal correction to Gibbs Free Energy 0.177092 Eh
Sum of electronic and zero-point Energies -688.534724 Eh
Sum of electronic and thermal Energies -688.511404 Eh
Sum of electronic and thermal Enthalpies -688.510460 Eh
Sum of electronic and thermal Free Energies -688.588691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 2.0830 -0.0316 5.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661

JOB |

Energies

Energy Value Units
SCF Done: -688.765782686 Eh

Energy Value Units
HF -688.7657827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 2.0830 -0.0316 5.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661

JOB |

Energies

Energy Value Units
SCF Done: -688.765782686 Eh

Energy Value Units
HF -688.7657827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 2.0830 -0.0316 5.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661

JOB |

Energies

Energy Value Units
SCF Done: -688.790102621 Eh

Energy Value Units
HF -688.7901026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4654 1.9557 -0.1145 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3222 -40.2561 -51.5847 -16.1334 8.9234 -1.4776

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