GENERAL INFO

Title: /15H2O/14H2O/water CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496972
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: -1070.74290903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6803 1.8466 -0.9173 6.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435

JOB |

Energies

Energy Value Units
SCF Done: -1070.74290903 Eh
Zero-point correction 0.346970 Eh
Thermal correction to Energy 0.381957 Eh
Thermal correction to Enthalpy 0.382902 Eh
Thermal correction to Gibbs Free Energy 0.281774 Eh
Sum of electronic and zero-point Energies -1070.395939 Eh
Sum of electronic and thermal Energies -1070.360952 Eh
Sum of electronic and thermal Enthalpies -1070.360007 Eh
Sum of electronic and thermal Free Energies -1070.461135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6803 1.8466 -0.9173 6.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7375 -84.5651 -113.5980 13.1369 7.0350 -8.0435

JOB |

Energies

Energy Value Units
SCF Done: -1070.74290903 Eh

Energy Value Units
HF -1070.742909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6803 1.8466 -0.9173 6.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435

JOB |

Energies

Energy Value Units
SCF Done: -1070.74290903 Eh

Energy Value Units
HF -1070.742909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6803 1.8466 -0.9173 6.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435

JOB |

Energies

Energy Value Units
SCF Done: -1070.78092707 Eh

Energy Value Units
HF -1070.7809271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5118 1.7924 -0.8457 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6646 -83.6837 -111.9156 12.6658 6.8703 -7.6852

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