GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497445
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: -688.768602307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 1.5687 -1.0774 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166

JOB |

Energies

Energy Value Units
SCF Done: -688.768602307 Eh
Zero-point correction 0.232093 Eh
Thermal correction to Energy 0.254920 Eh
Thermal correction to Enthalpy 0.255865 Eh
Thermal correction to Gibbs Free Energy 0.180265 Eh
Sum of electronic and zero-point Energies -688.536509 Eh
Sum of electronic and thermal Energies -688.513682 Eh
Sum of electronic and thermal Enthalpies -688.512738 Eh
Sum of electronic and thermal Free Energies -688.588337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 1.5687 -1.0774 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0885 -53.1022 -45.6772 1.3106 -1.4021 6.1166

JOB |

Energies

Energy Value Units
SCF Done: -688.768602307 Eh

Energy Value Units
HF -688.7686023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 1.5687 -1.0774 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166

JOB |

Energies

Energy Value Units
SCF Done: -688.768602307 Eh

Energy Value Units
HF -688.7686023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 1.5687 -1.0774 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166

JOB |

Energies

Energy Value Units
SCF Done: -688.793034628 Eh

Energy Value Units
HF -688.7930346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4417 1.5013 -1.1309 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7827 -52.0252 -45.1338 1.1846 -1.5162 6.0613

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