GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497322
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: -688.767047899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -1.2561 1.0259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044

JOB |

Energies

Energy Value Units
SCF Done: -688.767047899 Eh
Zero-point correction 0.230770 Eh
Thermal correction to Energy 0.254228 Eh
Thermal correction to Enthalpy 0.255172 Eh
Thermal correction to Gibbs Free Energy 0.176892 Eh
Sum of electronic and zero-point Energies -688.536277 Eh
Sum of electronic and thermal Energies -688.512820 Eh
Sum of electronic and thermal Enthalpies -688.511876 Eh
Sum of electronic and thermal Free Energies -688.590155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -1.2561 1.0259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044

JOB |

Energies

Energy Value Units
SCF Done: -688.767047899 Eh

Energy Value Units
HF -688.7670479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -1.2561 1.0259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044

JOB |

Energies

Energy Value Units
SCF Done: -688.767047899 Eh

Energy Value Units
HF -688.7670479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -1.2561 1.0259 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1978 -39.4005 -45.7689 9.0245 4.1661 5.1044

JOB |

Energies

Energy Value Units
SCF Done: -688.791339732 Eh

Energy Value Units
HF -688.7913397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -1.2063 1.0705 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6787 -39.1052 -45.2728 8.7551 4.2186 4.9734

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