GENERAL INFO

Title: /15H2O/14H2O/water CONF165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496898
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: -1070.74518562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 5.4160 6.8964 8.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431

JOB |

Energies

Energy Value Units
SCF Done: -1070.74518562 Eh
Zero-point correction 0.346291 Eh
Thermal correction to Energy 0.381297 Eh
Thermal correction to Enthalpy 0.382241 Eh
Thermal correction to Gibbs Free Energy 0.281135 Eh
Sum of electronic and zero-point Energies -1070.398895 Eh
Sum of electronic and thermal Energies -1070.363889 Eh
Sum of electronic and thermal Enthalpies -1070.362945 Eh
Sum of electronic and thermal Free Energies -1070.464051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 5.4160 6.8964 8.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431

JOB |

Energies

Energy Value Units
SCF Done: -1070.74518562 Eh

Energy Value Units
HF -1070.7451856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 5.4160 6.8964 8.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431

JOB |

Energies

Energy Value Units
SCF Done: -1070.74518562 Eh

Energy Value Units
HF -1070.7451856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 5.4160 6.8964 8.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9221 -91.1523 -113.6917 -28.4238 -10.6229 -7.5431

JOB |

Energies

Energy Value Units
SCF Done: -1070.78275433 Eh

Energy Value Units
HF -1070.7827543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5036 5.2566 6.6462 8.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3169 -89.9635 -111.8361 -27.4536 -10.2012 -7.1405

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