GENERAL INFO

Title: /15H2O/14H2O/water CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496888
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: -1070.74564810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1574 5.0324 5.1591 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248

JOB |

Energies

Energy Value Units
SCF Done: -1070.74564810 Eh
Zero-point correction 0.346170 Eh
Thermal correction to Energy 0.380982 Eh
Thermal correction to Enthalpy 0.381926 Eh
Thermal correction to Gibbs Free Energy 0.280069 Eh
Sum of electronic and zero-point Energies -1070.399478 Eh
Sum of electronic and thermal Energies -1070.364666 Eh
Sum of electronic and thermal Enthalpies -1070.363722 Eh
Sum of electronic and thermal Free Energies -1070.465580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1574 5.0324 5.1591 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248

JOB |

Energies

Energy Value Units
SCF Done: -1070.74564810 Eh

Energy Value Units
HF -1070.7456481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1574 5.0324 5.1591 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248

JOB |

Energies

Energy Value Units
SCF Done: -1070.74564810 Eh

Energy Value Units
HF -1070.7456481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1574 5.0324 5.1591 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4321 -91.7392 -117.3635 -12.9167 3.3270 -16.6248

JOB |

Energies

Energy Value Units
SCF Done: -1070.78309086 Eh

Energy Value Units
HF -1070.7830909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0911 4.8879 4.9353 7.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9006 -90.6167 -115.5191 -12.5592 3.1463 -16.0649

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