GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497433
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: -688.775025437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 0.6661 -1.8436 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0222 -54.3052 -22.3887 -18.4271 -8.9247 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -688.775025437 Eh
Zero-point correction 0.233385 Eh
Thermal correction to Energy 0.254882 Eh
Thermal correction to Enthalpy 0.255826 Eh
Thermal correction to Gibbs Free Energy 0.185749 Eh
Sum of electronic and zero-point Energies -688.541640 Eh
Sum of electronic and thermal Energies -688.520143 Eh
Sum of electronic and thermal Enthalpies -688.519199 Eh
Sum of electronic and thermal Free Energies -688.589276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 0.6661 -1.8436 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0222 -54.3053 -22.3887 -18.4271 -8.9247 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -688.775025437 Eh

Energy Value Units
HF -688.7750254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 0.6661 -1.8436 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0222 -54.3053 -22.3887 -18.4271 -8.9247 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -688.775025437 Eh

Energy Value Units
HF -688.7750254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 0.6661 -1.8436 2.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0222 -54.3053 -22.3887 -18.4271 -8.9247 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -688.799186914 Eh

Energy Value Units
HF -688.7991869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9566 0.5387 -1.7612 2.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0569 -53.4627 -22.5095 -17.9113 -8.5692 -2.4477

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