GENERAL INFO

Title: /15H2O/14H2O/water CONF73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496986
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: -1070.74214834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -4.6753 -4.2259 6.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406

JOB |

Energies

Energy Value Units
SCF Done: -1070.74214834 Eh
Zero-point correction 0.346658 Eh
Thermal correction to Energy 0.381739 Eh
Thermal correction to Enthalpy 0.382683 Eh
Thermal correction to Gibbs Free Energy 0.280819 Eh
Sum of electronic and zero-point Energies -1070.395491 Eh
Sum of electronic and thermal Energies -1070.360410 Eh
Sum of electronic and thermal Enthalpies -1070.359465 Eh
Sum of electronic and thermal Free Energies -1070.461330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -4.6753 -4.2259 6.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406

JOB |

Energies

Energy Value Units
SCF Done: -1070.74214834 Eh

Energy Value Units
HF -1070.7421483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -4.6753 -4.2259 6.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406

JOB |

Energies

Energy Value Units
SCF Done: -1070.74214834 Eh

Energy Value Units
HF -1070.7421483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 -4.6753 -4.2259 6.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7864 -99.6139 -82.7019 0.0507 -3.2762 7.4406

JOB |

Energies

Energy Value Units
SCF Done: -1070.77996390 Eh

Energy Value Units
HF -1070.7799639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8319 -4.4709 -4.0542 6.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1114 -98.1523 -81.9917 0.1072 -3.3012 7.0842

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