GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497312
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: -688.775801286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 2.7755 -1.5206 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323

JOB |

Energies

Energy Value Units
SCF Done: -688.775801286 Eh
Zero-point correction 0.233689 Eh
Thermal correction to Energy 0.255183 Eh
Thermal correction to Enthalpy 0.256127 Eh
Thermal correction to Gibbs Free Energy 0.186159 Eh
Sum of electronic and zero-point Energies -688.542112 Eh
Sum of electronic and thermal Energies -688.520618 Eh
Sum of electronic and thermal Enthalpies -688.519674 Eh
Sum of electronic and thermal Free Energies -688.589642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 2.7755 -1.5206 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323

JOB |

Energies

Energy Value Units
SCF Done: -688.775801286 Eh

Energy Value Units
HF -688.7758013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 2.7755 -1.5206 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323

JOB |

Energies

Energy Value Units
SCF Done: -688.775801286 Eh

Energy Value Units
HF -688.7758013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 2.7755 -1.5206 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323

JOB |

Energies

Energy Value Units
SCF Done: -688.799817725 Eh

Energy Value Units
HF -688.7998177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5227 2.5402 -1.4660 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8520 -36.0454 -59.1550 7.1337 -6.2378 -16.4022

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