GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497328
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: -688.766958683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 -0.6576 -6.8049 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -688.766958683 Eh
Zero-point correction 0.231582 Eh
Thermal correction to Energy 0.254616 Eh
Thermal correction to Enthalpy 0.255561 Eh
Thermal correction to Gibbs Free Energy 0.178907 Eh
Sum of electronic and zero-point Energies -688.535377 Eh
Sum of electronic and thermal Energies -688.512342 Eh
Sum of electronic and thermal Enthalpies -688.511398 Eh
Sum of electronic and thermal Free Energies -688.588052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 -0.6576 -6.8049 7.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -688.766958683 Eh

Energy Value Units
HF -688.7669587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 -0.6576 -6.8049 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -688.766958683 Eh

Energy Value Units
HF -688.7669587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 -0.6576 -6.8049 7.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9300 -46.2242 -35.2702 -6.1455 -9.2520 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -688.791470396 Eh

Energy Value Units
HF -688.7914704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2757 -0.5659 -6.4245 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5770 -45.7923 -35.2229 -6.0301 -8.8623 1.0061

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