GENERAL INFO

Title: /15H2O/14H2O/water CONF172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496900
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: -1070.74626928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9294 8.7126 1.1569 10.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542

JOB |

Energies

Energy Value Units
SCF Done: -1070.74626928 Eh
Zero-point correction 0.345282 Eh
Thermal correction to Energy 0.380290 Eh
Thermal correction to Enthalpy 0.381234 Eh
Thermal correction to Gibbs Free Energy 0.279573 Eh
Sum of electronic and zero-point Energies -1070.400988 Eh
Sum of electronic and thermal Energies -1070.365979 Eh
Sum of electronic and thermal Enthalpies -1070.365035 Eh
Sum of electronic and thermal Free Energies -1070.466696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9294 8.7126 1.1569 10.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542

JOB |

Energies

Energy Value Units
SCF Done: -1070.74626928 Eh

Energy Value Units
HF -1070.7462693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9294 8.7126 1.1569 10.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542

JOB |

Energies

Energy Value Units
SCF Done: -1070.74626928 Eh

Energy Value Units
HF -1070.7462693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9294 8.7126 1.1569 10.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1232 -81.0300 -98.8000 -19.9951 19.0258 6.0542

JOB |

Energies

Energy Value Units
SCF Done: -1070.78322488 Eh

Energy Value Units
HF -1070.7832249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7030 8.4569 1.1033 10.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4601 -80.3465 -97.5073 -19.3345 18.2184 5.7255

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