GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497443
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: -688.771855218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -1.5190 -0.7265 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676

JOB |

Energies

Energy Value Units
SCF Done: -688.771855218 Eh
Zero-point correction 0.232339 Eh
Thermal correction to Energy 0.254527 Eh
Thermal correction to Enthalpy 0.255472 Eh
Thermal correction to Gibbs Free Energy 0.181641 Eh
Sum of electronic and zero-point Energies -688.539516 Eh
Sum of electronic and thermal Energies -688.517328 Eh
Sum of electronic and thermal Enthalpies -688.516384 Eh
Sum of electronic and thermal Free Energies -688.590214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -1.5190 -0.7265 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4057 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676

JOB |

Energies

Energy Value Units
SCF Done: -688.771855218 Eh

Energy Value Units
HF -688.7718552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -1.5190 -0.7265 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676

JOB |

Energies

Energy Value Units
SCF Done: -688.771855218 Eh

Energy Value Units
HF -688.7718552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -1.5190 -0.7265 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676

JOB |

Energies

Energy Value Units
SCF Done: -688.796289825 Eh

Energy Value Units
HF -688.7962898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -1.5203 -0.8228 1.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2144 -33.6638 -55.7915 -4.2312 -1.7232 -9.7485

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