GENERAL INFO

Title: /15H2O/14H2O/water CONF233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496918
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: -1070.74277921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -3.1209 -0.1729 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117

JOB |

Energies

Energy Value Units
SCF Done: -1070.74277921 Eh
Zero-point correction 0.345244 Eh
Thermal correction to Energy 0.380445 Eh
Thermal correction to Enthalpy 0.381389 Eh
Thermal correction to Gibbs Free Energy 0.277823 Eh
Sum of electronic and zero-point Energies -1070.397535 Eh
Sum of electronic and thermal Energies -1070.362334 Eh
Sum of electronic and thermal Enthalpies -1070.361390 Eh
Sum of electronic and thermal Free Energies -1070.464956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -3.1209 -0.1729 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117

JOB |

Energies

Energy Value Units
SCF Done: -1070.74277921 Eh

Energy Value Units
HF -1070.7427792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -3.1209 -0.1729 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117

JOB |

Energies

Energy Value Units
SCF Done: -1070.74277921 Eh

Energy Value Units
HF -1070.7427792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 -3.1209 -0.1729 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117

JOB |

Energies

Energy Value Units
SCF Done: -1070.77982240 Eh

Energy Value Units
HF -1070.7798224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 -3.0535 -0.1078 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1342 -71.3789 -103.1364 -22.0451 -2.8640 14.1354

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