GENERAL INFO

Title: /15H2O/14H2O/water CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496988
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: -1070.74377316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 3.3870 -3.4739 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74377316 Eh
Zero-point correction 0.346603 Eh
Thermal correction to Energy 0.381366 Eh
Thermal correction to Enthalpy 0.382310 Eh
Thermal correction to Gibbs Free Energy 0.281686 Eh
Sum of electronic and zero-point Energies -1070.397170 Eh
Sum of electronic and thermal Energies -1070.362407 Eh
Sum of electronic and thermal Enthalpies -1070.361463 Eh
Sum of electronic and thermal Free Energies -1070.462087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 3.3870 -3.4739 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4365 -108.3289 -96.4521 19.3240 -24.2326 9.2001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74377316 Eh

Energy Value Units
HF -1070.7437732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 3.3870 -3.4739 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001

JOB |

Energies

Energy Value Units
SCF Done: -1070.74377316 Eh

Energy Value Units
HF -1070.7437732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 3.3870 -3.4739 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001

JOB |

Energies

Energy Value Units
SCF Done: -1070.78116804 Eh

Energy Value Units
HF -1070.781168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 3.3298 -3.3133 4.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4383 -106.5359 -95.3590 18.7905 -23.3573 8.8183

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