GENERAL INFO

Title: /15H2O/14H2O/water CONF316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496944
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: -1070.74345782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 3.7207 -0.7559 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686

JOB |

Energies

Energy Value Units
SCF Done: -1070.74345782 Eh
Zero-point correction 0.346001 Eh
Thermal correction to Energy 0.381014 Eh
Thermal correction to Enthalpy 0.381958 Eh
Thermal correction to Gibbs Free Energy 0.280028 Eh
Sum of electronic and zero-point Energies -1070.397457 Eh
Sum of electronic and thermal Energies -1070.362444 Eh
Sum of electronic and thermal Enthalpies -1070.361499 Eh
Sum of electronic and thermal Free Energies -1070.463430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 3.7207 -0.7559 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4928 -100.0756 -93.2580 30.8998 1.3329 12.8686

JOB |

Energies

Energy Value Units
SCF Done: -1070.74345782 Eh

Energy Value Units
HF -1070.7434578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 3.7207 -0.7559 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686

JOB |

Energies

Energy Value Units
SCF Done: -1070.74345782 Eh

Energy Value Units
HF -1070.7434578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 3.7207 -0.7559 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4928 -100.0756 -93.2579 30.8998 1.3329 12.8686

JOB |

Energies

Energy Value Units
SCF Done: -1070.78138119 Eh

Energy Value Units
HF -1070.7813812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9158 3.5830 -0.7480 4.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5517 -98.7563 -92.2387 29.7884 1.3213 12.3104

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