GENERAL INFO

Title: /15H2O/14H2O/water CONF377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496956
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: -1070.73983500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.8487 -0.5936 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1097 -80.1698 -116.8846 1.9383 13.0714 4.2621

JOB |

Energies

Energy Value Units
SCF Done: -1070.73983500 Eh
Zero-point correction 0.344295 Eh
Thermal correction to Energy 0.379409 Eh
Thermal correction to Enthalpy 0.380353 Eh
Thermal correction to Gibbs Free Energy 0.277018 Eh
Sum of electronic and zero-point Energies -1070.395540 Eh
Sum of electronic and thermal Energies -1070.360426 Eh
Sum of electronic and thermal Enthalpies -1070.359482 Eh
Sum of electronic and thermal Free Energies -1070.462817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.8487 -0.5936 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1097 -80.1698 -116.8847 1.9383 13.0714 4.2621

JOB |

Energies

Energy Value Units
SCF Done: -1070.73983500 Eh

Energy Value Units
HF -1070.739835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.8487 -0.5936 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1097 -80.1698 -116.8846 1.9383 13.0714 4.2621

JOB |

Energies

Energy Value Units
SCF Done: -1070.73983500 Eh

Energy Value Units
HF -1070.739835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.8487 -0.5936 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1097 -80.1698 -116.8846 1.9383 13.0714 4.2621

JOB |

Energies

Energy Value Units
SCF Done: -1070.77726849 Eh

Energy Value Units
HF -1070.7772685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5253 -0.8131 -0.5792 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8614 -79.3834 -114.9685 1.8097 12.5756 4.1453

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