GENERAL INFO

Title: /15H2O/14H2O/water CONF128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496890
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: -1070.74458288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.1685 -1.9137 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015

JOB |

Energies

Energy Value Units
SCF Done: -1070.74458288 Eh
Zero-point correction 0.346651 Eh
Thermal correction to Energy 0.381313 Eh
Thermal correction to Enthalpy 0.382257 Eh
Thermal correction to Gibbs Free Energy 0.281528 Eh
Sum of electronic and zero-point Energies -1070.397931 Eh
Sum of electronic and thermal Energies -1070.363270 Eh
Sum of electronic and thermal Enthalpies -1070.362326 Eh
Sum of electronic and thermal Free Energies -1070.463054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.1685 -1.9137 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9330 -88.4762 -104.1876 -35.5453 31.8236 3.3015

JOB |

Energies

Energy Value Units
SCF Done: -1070.74458288 Eh

Energy Value Units
HF -1070.7445829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.1685 -1.9137 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015

JOB |

Energies

Energy Value Units
SCF Done: -1070.74458288 Eh

Energy Value Units
HF -1070.7445829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.1685 -1.9137 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9330 -88.4762 -104.1877 -35.5453 31.8235 3.3015

JOB |

Energies

Energy Value Units
SCF Done: -1070.78202242 Eh

Energy Value Units
HF -1070.7820224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 0.1699 -1.8066 1.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1751 -87.5913 -102.8339 -34.3888 30.7229 3.3029

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