GENERAL INFO

Title: /15H2O/14H2O/water CONF446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496970
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
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: 0 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: -1070.74246474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6146 1.3111 0.6322 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187

JOB |

Energies

Energy Value Units
SCF Done: -1070.74246474 Eh
Zero-point correction 0.345429 Eh
Thermal correction to Energy 0.380566 Eh
Thermal correction to Enthalpy 0.381510 Eh
Thermal correction to Gibbs Free Energy 0.279207 Eh
Sum of electronic and zero-point Energies -1070.397036 Eh
Sum of electronic and thermal Energies -1070.361899 Eh
Sum of electronic and thermal Enthalpies -1070.360955 Eh
Sum of electronic and thermal Free Energies -1070.463258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6146 1.3111 0.6322 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187

JOB |

Energies

Energy Value Units
SCF Done: -1070.74246474 Eh

Energy Value Units
HF -1070.7424647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6146 1.3111 0.6322 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187

JOB |

Energies

Energy Value Units
SCF Done: -1070.74246474 Eh

Energy Value Units
HF -1070.7424647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6146 1.3111 0.6322 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187

JOB |

Energies

Energy Value Units
SCF Done: -1070.77913351 Eh

Energy Value Units
HF -1070.7791335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5798 1.2353 0.6279 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8934 -69.2065 -111.3151 2.5714 5.1307 8.6125

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