GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497375
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: -688.766559106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 -0.5634 2.5559 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828

JOB |

Energies

Energy Value Units
SCF Done: -688.766559106 Eh
Zero-point correction 0.231280 Eh
Thermal correction to Energy 0.254421 Eh
Thermal correction to Enthalpy 0.255365 Eh
Thermal correction to Gibbs Free Energy 0.177959 Eh
Sum of electronic and zero-point Energies -688.535279 Eh
Sum of electronic and thermal Energies -688.512139 Eh
Sum of electronic and thermal Enthalpies -688.511194 Eh
Sum of electronic and thermal Free Energies -688.588600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 -0.5634 2.5559 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828

JOB |

Energies

Energy Value Units
SCF Done: -688.766559106 Eh

Energy Value Units
HF -688.7665591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 -0.5634 2.5559 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828

JOB |

Energies

Energy Value Units
SCF Done: -688.766559106 Eh

Energy Value Units
HF -688.7665591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0675 -0.5634 2.5559 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828

JOB |

Energies

Energy Value Units
SCF Done: -688.791007696 Eh

Energy Value Units
HF -688.7910077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0722 -0.5147 2.5610 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6159 -46.3211 -45.9682 2.3193 -12.8491 -9.7010

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