GENERAL INFO

Title: /15H2O/14H2O/water CONF312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496942
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: -1070.74497933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7346 -1.2170 0.5672 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055

JOB |

Energies

Energy Value Units
SCF Done: -1070.74497933 Eh
Zero-point correction 0.345601 Eh
Thermal correction to Energy 0.380493 Eh
Thermal correction to Enthalpy 0.381438 Eh
Thermal correction to Gibbs Free Energy 0.279764 Eh
Sum of electronic and zero-point Energies -1070.399378 Eh
Sum of electronic and thermal Energies -1070.364486 Eh
Sum of electronic and thermal Enthalpies -1070.363542 Eh
Sum of electronic and thermal Free Energies -1070.465215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7346 -1.2170 0.5672 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055

JOB |

Energies

Energy Value Units
SCF Done: -1070.74497933 Eh

Energy Value Units
HF -1070.7449793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7346 -1.2170 0.5672 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055

JOB |

Energies

Energy Value Units
SCF Done: -1070.74497933 Eh

Energy Value Units
HF -1070.7449793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7346 -1.2170 0.5672 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9196 -98.2015 -92.7492 12.2939 4.7824 12.6055

JOB |

Energies

Energy Value Units
SCF Done: -1070.78189754 Eh

Energy Value Units
HF -1070.7818975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5641 -1.0975 0.5569 4.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7749 -96.8912 -91.5282 11.7684 4.6004 12.2291

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