GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497393
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: -688.774562453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 1.3169 1.5174 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0057 -50.3520 -63.2377 10.0244 -1.2130 5.7011

JOB |

Energies

Energy Value Units
SCF Done: -688.774562453 Eh
Zero-point correction 0.233761 Eh
Thermal correction to Energy 0.255426 Eh
Thermal correction to Enthalpy 0.256371 Eh
Thermal correction to Gibbs Free Energy 0.186067 Eh
Sum of electronic and zero-point Energies -688.540801 Eh
Sum of electronic and thermal Energies -688.519136 Eh
Sum of electronic and thermal Enthalpies -688.518192 Eh
Sum of electronic and thermal Free Energies -688.588496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 1.3169 1.5174 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0057 -50.3520 -63.2377 10.0244 -1.2130 5.7011

JOB |

Energies

Energy Value Units
SCF Done: -688.774562453 Eh

Energy Value Units
HF -688.7745625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 1.3169 1.5174 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0056 -50.3520 -63.2377 10.0244 -1.2130 5.7011

JOB |

Energies

Energy Value Units
SCF Done: -688.774562453 Eh

Energy Value Units
HF -688.7745625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 1.3169 1.5174 2.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0056 -50.3520 -63.2377 10.0244 -1.2130 5.7011

JOB |

Energies

Energy Value Units
SCF Done: -688.798379443 Eh

Energy Value Units
HF -688.7983794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1713 1.3632 1.3458 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
1.3883 -49.6742 -62.1203 9.7351 -1.2225 5.4621

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