GENERAL INFO

Title: /15H2O/14H2O/water CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496884
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: -1070.74825819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 3.5982 0.4569 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -119.0847 -69.9941 -14.7674 -1.8754 21.9880

JOB |

Energies

Energy Value Units
SCF Done: -1070.74825819 Eh
Zero-point correction 0.347111 Eh
Thermal correction to Energy 0.381383 Eh
Thermal correction to Enthalpy 0.382328 Eh
Thermal correction to Gibbs Free Energy 0.283265 Eh
Sum of electronic and zero-point Energies -1070.401147 Eh
Sum of electronic and thermal Energies -1070.366875 Eh
Sum of electronic and thermal Enthalpies -1070.365931 Eh
Sum of electronic and thermal Free Energies -1070.464993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 3.5982 0.4569 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -119.0847 -69.9941 -14.7674 -1.8754 21.9880

JOB |

Energies

Energy Value Units
SCF Done: -1070.74825819 Eh

Energy Value Units
HF -1070.7482582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 3.5982 0.4569 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -119.0846 -69.9941 -14.7674 -1.8754 21.9880

JOB |

Energies

Energy Value Units
SCF Done: -1070.74825819 Eh

Energy Value Units
HF -1070.7482582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 3.5982 0.4569 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -119.0846 -69.9941 -14.7674 -1.8754 21.9880

JOB |

Energies

Energy Value Units
SCF Done: -1070.78534370 Eh

Energy Value Units
HF -1070.7853437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9683 3.4440 0.3973 3.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0959 -117.1254 -69.5792 -14.4315 -2.0453 21.1834

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