GENERAL INFO

Title: /15H2O/14H2O/water CONF358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496952
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: -1070.74275667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 0.2163 -2.5225 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0341 -85.7432 -109.6343 13.6962 10.8549 -3.8821

JOB |

Energies

Energy Value Units
SCF Done: -1070.74275667 Eh
Zero-point correction 0.345958 Eh
Thermal correction to Energy 0.380980 Eh
Thermal correction to Enthalpy 0.381925 Eh
Thermal correction to Gibbs Free Energy 0.280015 Eh
Sum of electronic and zero-point Energies -1070.396798 Eh
Sum of electronic and thermal Energies -1070.361776 Eh
Sum of electronic and thermal Enthalpies -1070.360832 Eh
Sum of electronic and thermal Free Energies -1070.462742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 0.2163 -2.5225 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0341 -85.7432 -109.6343 13.6962 10.8549 -3.8821

JOB |

Energies

Energy Value Units
SCF Done: -1070.74275667 Eh

Energy Value Units
HF -1070.7427567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 0.2163 -2.5225 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0341 -85.7433 -109.6343 13.6962 10.8549 -3.8821

JOB |

Energies

Energy Value Units
SCF Done: -1070.74275667 Eh

Energy Value Units
HF -1070.7427567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 0.2163 -2.5225 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0341 -85.7433 -109.6343 13.6962 10.8549 -3.8821

JOB |

Energies

Energy Value Units
SCF Done: -1070.78001430 Eh

Energy Value Units
HF -1070.7800143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 0.1663 -2.4612 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3392 -84.9352 -107.9512 13.2584 10.5529 -3.8941

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