GENERAL INFO

Title: /15H2O/14H2O/water CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496894
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: -1070.74178982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -0.1964 3.5837 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819

JOB |

Energies

Energy Value Units
SCF Done: -1070.74178982 Eh
Zero-point correction 0.346744 Eh
Thermal correction to Energy 0.381792 Eh
Thermal correction to Enthalpy 0.382736 Eh
Thermal correction to Gibbs Free Energy 0.281340 Eh
Sum of electronic and zero-point Energies -1070.395046 Eh
Sum of electronic and thermal Energies -1070.359998 Eh
Sum of electronic and thermal Enthalpies -1070.359054 Eh
Sum of electronic and thermal Free Energies -1070.460450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -0.1964 3.5837 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819

JOB |

Energies

Energy Value Units
SCF Done: -1070.74178982 Eh

Energy Value Units
HF -1070.7417898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -0.1964 3.5837 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819

JOB |

Energies

Energy Value Units
SCF Done: -1070.74178982 Eh

Energy Value Units
HF -1070.7417898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -0.1964 3.5837 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819

JOB |

Energies

Energy Value Units
SCF Done: -1070.77982331 Eh

Energy Value Units
HF -1070.7798233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6173 -0.1711 3.4325 3.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1297 -88.8543 -104.5069 13.8845 -0.3169 -15.3043

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