GENERAL INFO

Title: /15H2O/14H2O/water CONF180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496906
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: -1070.74422613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 -3.8105 1.3336 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9488 -90.5568 -96.7022 -13.9698 6.0748 -2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1070.74422613 Eh
Zero-point correction 0.345366 Eh
Thermal correction to Energy 0.380532 Eh
Thermal correction to Enthalpy 0.381476 Eh
Thermal correction to Gibbs Free Energy 0.278330 Eh
Sum of electronic and zero-point Energies -1070.398860 Eh
Sum of electronic and thermal Energies -1070.363694 Eh
Sum of electronic and thermal Enthalpies -1070.362750 Eh
Sum of electronic and thermal Free Energies -1070.465896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 -3.8105 1.3336 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9488 -90.5568 -96.7022 -13.9698 6.0748 -2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1070.74422613 Eh

Energy Value Units
HF -1070.7442261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 -3.8105 1.3336 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9487 -90.5567 -96.7022 -13.9698 6.0748 -2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1070.74422613 Eh

Energy Value Units
HF -1070.7442261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 -3.8105 1.3336 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9487 -90.5567 -96.7022 -13.9698 6.0748 -2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1070.78139640 Eh

Energy Value Units
HF -1070.7813964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1798 -3.7516 1.2878 4.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5529 -89.5187 -95.4278 -13.1243 5.8383 -2.3883

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