GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497363
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: -688.769885323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3389 1.6948 -1.1938 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067

JOB |

Energies

Energy Value Units
SCF Done: -688.769885323 Eh
Zero-point correction 0.232139 Eh
Thermal correction to Energy 0.254669 Eh
Thermal correction to Enthalpy 0.255613 Eh
Thermal correction to Gibbs Free Energy 0.181802 Eh
Sum of electronic and zero-point Energies -688.537747 Eh
Sum of electronic and thermal Energies -688.515217 Eh
Sum of electronic and thermal Enthalpies -688.514272 Eh
Sum of electronic and thermal Free Energies -688.588083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3389 1.6948 -1.1938 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7315 -47.4045 -47.4488 -13.8656 11.4562 -5.5067

JOB |

Energies

Energy Value Units
SCF Done: -688.769885323 Eh

Energy Value Units
HF -688.7698853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3389 1.6948 -1.1938 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067

JOB |

Energies

Energy Value Units
SCF Done: -688.769885323 Eh

Energy Value Units
HF -688.7698853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3389 1.6948 -1.1938 8.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7315 -47.4044 -47.4488 -13.8656 11.4562 -5.5067

JOB |

Energies

Energy Value Units
SCF Done: -688.794078143 Eh

Energy Value Units
HF -688.7940781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0417 1.5231 -1.2764 8.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8388 -46.8049 -46.9003 -13.3718 11.0752 -5.3787

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