GENERAL INFO

Title: /15H2O/14H2O/water CONF391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496962
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: -1070.74228442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 -5.9996 0.1175 10.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479

JOB |

Energies

Energy Value Units
SCF Done: -1070.74228442 Eh
Zero-point correction 0.345481 Eh
Thermal correction to Energy 0.380790 Eh
Thermal correction to Enthalpy 0.381734 Eh
Thermal correction to Gibbs Free Energy 0.277812 Eh
Sum of electronic and zero-point Energies -1070.396804 Eh
Sum of electronic and thermal Energies -1070.361494 Eh
Sum of electronic and thermal Enthalpies -1070.360550 Eh
Sum of electronic and thermal Free Energies -1070.464473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 -5.9996 0.1175 10.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0558 -87.7407 -85.6449 6.3474 -9.3726 -9.3479

JOB |

Energies

Energy Value Units
SCF Done: -1070.74228442 Eh

Energy Value Units
HF -1070.7422844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 -5.9996 0.1175 10.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479

JOB |

Energies

Energy Value Units
SCF Done: -1070.74228442 Eh

Energy Value Units
HF -1070.7422844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 -5.9996 0.1175 10.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0558 -87.7408 -85.6449 6.3474 -9.3726 -9.3479

JOB |

Energies

Energy Value Units
SCF Done: -1070.77960894 Eh

Energy Value Units
HF -1070.7796089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9135 -5.7685 0.0999 9.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1789 -86.8340 -84.8101 6.2458 -8.9397 -9.1891

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