GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497326
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: -688.768895014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3649 -1.8469 -4.1311 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1777 -49.2203 -44.7017 -4.9742 -3.5618 -5.8554

JOB |

Energies

Energy Value Units
SCF Done: -688.768895014 Eh
Zero-point correction 0.230900 Eh
Thermal correction to Energy 0.253362 Eh
Thermal correction to Enthalpy 0.254306 Eh
Thermal correction to Gibbs Free Energy 0.179468 Eh
Sum of electronic and zero-point Energies -688.537995 Eh
Sum of electronic and thermal Energies -688.515533 Eh
Sum of electronic and thermal Enthalpies -688.514589 Eh
Sum of electronic and thermal Free Energies -688.589427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3649 -1.8469 -4.1311 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1777 -49.2203 -44.7017 -4.9742 -3.5618 -5.8554

JOB |

Energies

Energy Value Units
SCF Done: -688.768895014 Eh

Energy Value Units
HF -688.768895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3649 -1.8469 -4.1311 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1777 -49.2204 -44.7017 -4.9742 -3.5618 -5.8554

JOB |

Energies

Energy Value Units
SCF Done: -688.768895014 Eh

Energy Value Units
HF -688.768895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3649 -1.8469 -4.1311 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1777 -49.2204 -44.7017 -4.9742 -3.5618 -5.8554

JOB |

Energies

Energy Value Units
SCF Done: -688.793409802 Eh

Energy Value Units
HF -688.7934098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2932 -1.7809 -3.9191 4.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5184 -48.5802 -44.0077 -4.8549 -3.3793 -5.6487

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