GENERAL INFO

Title: /15H2O/14H2O/water CONF274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496930
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: -1070.74567029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 -3.1285 4.1750 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567029 Eh
Zero-point correction 0.345619 Eh
Thermal correction to Energy 0.380610 Eh
Thermal correction to Enthalpy 0.381554 Eh
Thermal correction to Gibbs Free Energy 0.279448 Eh
Sum of electronic and zero-point Energies -1070.400051 Eh
Sum of electronic and thermal Energies -1070.365061 Eh
Sum of electronic and thermal Enthalpies -1070.364117 Eh
Sum of electronic and thermal Free Energies -1070.466223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 -3.1285 4.1750 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567029 Eh

Energy Value Units
HF -1070.7456703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 -3.1285 4.1750 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362

JOB |

Energies

Energy Value Units
SCF Done: -1070.74567029 Eh

Energy Value Units
HF -1070.7456703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 -3.1285 4.1750 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7917 -80.0783 -104.8894 -6.5322 5.5748 -6.6362

JOB |

Energies

Energy Value Units
SCF Done: -1070.78248878 Eh

Energy Value Units
HF -1070.7824888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9676 -3.0123 4.0716 5.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6111 -79.4791 -103.2500 -6.1460 5.2744 -6.3335

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