GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497348
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: -688.764518278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3524 1.5680 2.5295 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4057 -30.9904 -46.1914 -5.8548 -12.0732 8.6953

JOB |

Energies

Energy Value Units
SCF Done: -688.764518278 Eh
Zero-point correction 0.231405 Eh
Thermal correction to Energy 0.254821 Eh
Thermal correction to Enthalpy 0.255765 Eh
Thermal correction to Gibbs Free Energy 0.178006 Eh
Sum of electronic and zero-point Energies -688.533113 Eh
Sum of electronic and thermal Energies -688.509697 Eh
Sum of electronic and thermal Enthalpies -688.508753 Eh
Sum of electronic and thermal Free Energies -688.586513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3524 1.5680 2.5295 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4058 -30.9904 -46.1914 -5.8548 -12.0732 8.6953

JOB |

Energies

Energy Value Units
SCF Done: -688.764518278 Eh

Energy Value Units
HF -688.7645183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3524 1.5680 2.5295 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4057 -30.9904 -46.1914 -5.8549 -12.0732 8.6953

JOB |

Energies

Energy Value Units
SCF Done: -688.764518278 Eh

Energy Value Units
HF -688.7645183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3524 1.5680 2.5295 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4057 -30.9904 -46.1914 -5.8549 -12.0732 8.6953

JOB |

Energies

Energy Value Units
SCF Done: -688.789056576 Eh

Energy Value Units
HF -688.7890566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4440 1.4077 2.4224 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6090 -30.8338 -45.8804 -5.7783 -11.6461 8.4342

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