GENERAL INFO

Title: /15H2O/14H2O/water CONF285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496934
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: -1070.74387558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9057 3.9333 -1.4689 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1070.74387558 Eh
Zero-point correction 0.345798 Eh
Thermal correction to Energy 0.379935 Eh
Thermal correction to Enthalpy 0.380879 Eh
Thermal correction to Gibbs Free Energy 0.281085 Eh
Sum of electronic and zero-point Energies -1070.398078 Eh
Sum of electronic and thermal Energies -1070.363940 Eh
Sum of electronic and thermal Enthalpies -1070.362996 Eh
Sum of electronic and thermal Free Energies -1070.462791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9057 3.9333 -1.4689 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1070.74387558 Eh

Energy Value Units
HF -1070.7438756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9057 3.9333 -1.4689 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1070.74387558 Eh

Energy Value Units
HF -1070.7438756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9057 3.9333 -1.4689 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075

JOB |

Energies

Energy Value Units
SCF Done: -1070.78107712 Eh

Energy Value Units
HF -1070.7810771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8222 3.7367 -1.3953 5.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4838 -84.4634 -94.1040 6.8932 6.9999 5.3646

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