GENERAL INFO

Title: /15H2O/14H2O/water CONF354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496950
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: -1070.74485659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 1.9501 -5.2404 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018

JOB |

Energies

Energy Value Units
SCF Done: -1070.74485659 Eh
Zero-point correction 0.347220 Eh
Thermal correction to Energy 0.381833 Eh
Thermal correction to Enthalpy 0.382777 Eh
Thermal correction to Gibbs Free Energy 0.282652 Eh
Sum of electronic and zero-point Energies -1070.397636 Eh
Sum of electronic and thermal Energies -1070.363024 Eh
Sum of electronic and thermal Enthalpies -1070.362080 Eh
Sum of electronic and thermal Free Energies -1070.462205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 1.9501 -5.2404 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018

JOB |

Energies

Energy Value Units
SCF Done: -1070.74485659 Eh

Energy Value Units
HF -1070.7448566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 1.9501 -5.2404 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018

JOB |

Energies

Energy Value Units
SCF Done: -1070.74485659 Eh

Energy Value Units
HF -1070.7448566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6781 1.9501 -5.2404 5.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6202 -114.5623 -87.1828 -12.8969 3.6956 16.0018

JOB |

Energies

Energy Value Units
SCF Done: -1070.78273949 Eh

Energy Value Units
HF -1070.7827395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6174 1.8757 -5.1071 5.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1179 -112.8129 -86.1340 -12.4648 3.4845 15.3577

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