GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497399
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: -688.775687334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 2.0135 2.0362 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1607 -35.7373 -60.6439 4.8847 7.1654 -19.6081

JOB |

Energies

Energy Value Units
SCF Done: -688.775687334 Eh
Zero-point correction 0.233551 Eh
Thermal correction to Energy 0.255109 Eh
Thermal correction to Enthalpy 0.256053 Eh
Thermal correction to Gibbs Free Energy 0.185833 Eh
Sum of electronic and zero-point Energies -688.542136 Eh
Sum of electronic and thermal Energies -688.520578 Eh
Sum of electronic and thermal Enthalpies -688.519634 Eh
Sum of electronic and thermal Free Energies -688.589854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 2.0135 2.0362 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1607 -35.7373 -60.6439 4.8847 7.1654 -19.6081

JOB |

Energies

Energy Value Units
SCF Done: -688.775687334 Eh

Energy Value Units
HF -688.7756873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 2.0135 2.0362 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1608 -35.7373 -60.6439 4.8847 7.1654 -19.6081

JOB |

Energies

Energy Value Units
SCF Done: -688.775687334 Eh

Energy Value Units
HF -688.7756873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 2.0135 2.0362 3.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1608 -35.7373 -60.6439 4.8847 7.1654 -19.6081

JOB |

Energies

Energy Value Units
SCF Done: -688.799744196 Eh

Energy Value Units
HF -688.7997442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5715 1.8171 1.9130 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0827 -35.4249 -59.6436 4.6630 6.8549 -18.9612

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