GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497371
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: -688.769859277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2043 -0.1902 -1.6142 9.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091

JOB |

Energies

Energy Value Units
SCF Done: -688.769859277 Eh
Zero-point correction 0.232734 Eh
Thermal correction to Energy 0.255035 Eh
Thermal correction to Enthalpy 0.255979 Eh
Thermal correction to Gibbs Free Energy 0.183041 Eh
Sum of electronic and zero-point Energies -688.537125 Eh
Sum of electronic and thermal Energies -688.514824 Eh
Sum of electronic and thermal Enthalpies -688.513880 Eh
Sum of electronic and thermal Free Energies -688.586818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2043 -0.1902 -1.6142 9.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091

JOB |

Energies

Energy Value Units
SCF Done: -688.769859277 Eh

Energy Value Units
HF -688.7698593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2043 -0.1902 -1.6142 9.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091

JOB |

Energies

Energy Value Units
SCF Done: -688.769859277 Eh

Energy Value Units
HF -688.7698593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2043 -0.1902 -1.6142 9.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091

JOB |

Energies

Energy Value Units
SCF Done: -688.793902023 Eh

Energy Value Units
HF -688.793902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9236 -0.1301 -1.6058 9.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.9831 -43.7667 -58.1714 16.4121 7.8257 5.2269

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