GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497439
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: -688.768177146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0078 -0.6300 2.7272 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959

JOB |

Energies

Energy Value Units
SCF Done: -688.768177146 Eh
Zero-point correction 0.231254 Eh
Thermal correction to Energy 0.254399 Eh
Thermal correction to Enthalpy 0.255343 Eh
Thermal correction to Gibbs Free Energy 0.178232 Eh
Sum of electronic and zero-point Energies -688.536923 Eh
Sum of electronic and thermal Energies -688.513778 Eh
Sum of electronic and thermal Enthalpies -688.512834 Eh
Sum of electronic and thermal Free Energies -688.589945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0078 -0.6300 2.7272 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959

JOB |

Energies

Energy Value Units
SCF Done: -688.768177146 Eh

Energy Value Units
HF -688.7681771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0078 -0.6300 2.7272 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959

JOB |

Energies

Energy Value Units
SCF Done: -688.768177146 Eh

Energy Value Units
HF -688.7681771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0078 -0.6300 2.7272 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959

JOB |

Energies

Energy Value Units
SCF Done: -688.792405486 Eh

Energy Value Units
HF -688.7924055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0064 -0.5339 2.6913 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0781 -45.1519 -45.8966 3.0970 -0.6570 -5.2180

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