GENERAL INFO

Title: /15H2O/14H2O/water CONF383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496960
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: -1070.74078980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6307 -3.3277 3.2490 6.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564

JOB |

Energies

Energy Value Units
SCF Done: -1070.74078980 Eh
Zero-point correction 0.346255 Eh
Thermal correction to Energy 0.381466 Eh
Thermal correction to Enthalpy 0.382410 Eh
Thermal correction to Gibbs Free Energy 0.279759 Eh
Sum of electronic and zero-point Energies -1070.394535 Eh
Sum of electronic and thermal Energies -1070.359324 Eh
Sum of electronic and thermal Enthalpies -1070.358380 Eh
Sum of electronic and thermal Free Energies -1070.461031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6307 -3.3277 3.2490 6.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564

JOB |

Energies

Energy Value Units
SCF Done: -1070.74078980 Eh

Energy Value Units
HF -1070.7407898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6307 -3.3277 3.2490 6.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564

JOB |

Energies

Energy Value Units
SCF Done: -1070.74078980 Eh

Energy Value Units
HF -1070.7407898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6307 -3.3277 3.2490 6.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2490 -114.9334 -96.8466 8.0101 6.2118 -12.1564

JOB |

Energies

Energy Value Units
SCF Done: -1070.77818393 Eh

Energy Value Units
HF -1070.7781839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5036 -3.1668 3.0985 6.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3487 -113.1716 -95.6084 7.7314 5.9404 -11.7612

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