GENERAL INFO

Title: /15H2O/14H2O/water CONF407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496966
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: -1070.74368809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4318 0.0155 0.3526 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470

JOB |

Energies

Energy Value Units
SCF Done: -1070.74368809 Eh
Zero-point correction 0.346401 Eh
Thermal correction to Energy 0.381379 Eh
Thermal correction to Enthalpy 0.382323 Eh
Thermal correction to Gibbs Free Energy 0.280509 Eh
Sum of electronic and zero-point Energies -1070.397287 Eh
Sum of electronic and thermal Energies -1070.362309 Eh
Sum of electronic and thermal Enthalpies -1070.361365 Eh
Sum of electronic and thermal Free Energies -1070.463179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4318 0.0155 0.3526 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470

JOB |

Energies

Energy Value Units
SCF Done: -1070.74368809 Eh

Energy Value Units
HF -1070.7436881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4318 0.0155 0.3526 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470

JOB |

Energies

Energy Value Units
SCF Done: -1070.74368809 Eh

Energy Value Units
HF -1070.7436881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4318 0.0155 0.3526 6.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470

JOB |

Energies

Energy Value Units
SCF Done: -1070.78126418 Eh

Energy Value Units
HF -1070.7812642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2393 0.1030 0.3391 6.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5848 -79.2166 -102.6429 22.9183 -0.1752 7.7030

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