GENERAL INFO

Title: /15H2O/14H2O/water CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496992
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: -1070.74551591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -2.4888 7.1798 7.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4058 -86.0319 -113.5368 -4.6725 13.7908 -27.9402

JOB |

Energies

Energy Value Units
SCF Done: -1070.74551591 Eh
Zero-point correction 0.346338 Eh
Thermal correction to Energy 0.381134 Eh
Thermal correction to Enthalpy 0.382078 Eh
Thermal correction to Gibbs Free Energy 0.281171 Eh
Sum of electronic and zero-point Energies -1070.399178 Eh
Sum of electronic and thermal Energies -1070.364382 Eh
Sum of electronic and thermal Enthalpies -1070.363438 Eh
Sum of electronic and thermal Free Energies -1070.464345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -2.4888 7.1798 7.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4058 -86.0319 -113.5368 -4.6725 13.7908 -27.9402

JOB |

Energies

Energy Value Units
SCF Done: -1070.74551591 Eh

Energy Value Units
HF -1070.7455159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -2.4888 7.1798 7.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4058 -86.0319 -113.5368 -4.6725 13.7908 -27.9402

JOB |

Energies

Energy Value Units
SCF Done: -1070.74551591 Eh

Energy Value Units
HF -1070.7455159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 -2.4888 7.1798 7.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4058 -86.0319 -113.5368 -4.6725 13.7908 -27.9402

JOB |

Energies

Energy Value Units
SCF Done: -1070.78265135 Eh

Energy Value Units
HF -1070.7826514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1961 -2.4005 6.9294 7.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5219 -85.0786 -111.7474 -4.5911 13.3798 -27.0302

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