GENERAL INFO

Title: /15H2O/14H2O/water CONF382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496958
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: -1070.74042740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4846 -0.3060 -0.9893 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5815 -115.5796 -81.8623 10.0088 1.6056 -13.3162

JOB |

Energies

Energy Value Units
SCF Done: -1070.74042740 Eh
Zero-point correction 0.345323 Eh
Thermal correction to Energy 0.380904 Eh
Thermal correction to Enthalpy 0.381848 Eh
Thermal correction to Gibbs Free Energy 0.277374 Eh
Sum of electronic and zero-point Energies -1070.395105 Eh
Sum of electronic and thermal Energies -1070.359524 Eh
Sum of electronic and thermal Enthalpies -1070.358579 Eh
Sum of electronic and thermal Free Energies -1070.463053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4846 -0.3060 -0.9893 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5815 -115.5796 -81.8624 10.0088 1.6056 -13.3162

JOB |

Energies

Energy Value Units
SCF Done: -1070.74042740 Eh

Energy Value Units
HF -1070.7404274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4846 -0.3060 -0.9893 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5814 -115.5796 -81.8623 10.0089 1.6056 -13.3162

JOB |

Energies

Energy Value Units
SCF Done: -1070.74042740 Eh

Energy Value Units
HF -1070.7404274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4846 -0.3060 -0.9893 1.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5814 -115.5796 -81.8623 10.0089 1.6056 -13.3162

JOB |

Energies

Energy Value Units
SCF Done: -1070.77785898 Eh

Energy Value Units
HF -1070.777859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 -0.3017 -0.9715 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7853 -113.6329 -81.2229 9.6253 1.4826 -12.9005

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