GENERAL INFO

Title: /15H2O/14H2O/water CONF226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496914
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: -1070.74416251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.4349 2.2079 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063

JOB |

Energies

Energy Value Units
SCF Done: -1070.74416251 Eh
Zero-point correction 0.345189 Eh
Thermal correction to Energy 0.380635 Eh
Thermal correction to Enthalpy 0.381579 Eh
Thermal correction to Gibbs Free Energy 0.278462 Eh
Sum of electronic and zero-point Energies -1070.398973 Eh
Sum of electronic and thermal Energies -1070.363528 Eh
Sum of electronic and thermal Enthalpies -1070.362583 Eh
Sum of electronic and thermal Free Energies -1070.465701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.4349 2.2079 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063

JOB |

Energies

Energy Value Units
SCF Done: -1070.74416251 Eh

Energy Value Units
HF -1070.7441625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.4349 2.2079 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063

JOB |

Energies

Energy Value Units
SCF Done: -1070.74416251 Eh

Energy Value Units
HF -1070.7441625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.4349 2.2079 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6959 -126.5663 -86.4290 1.8192 15.0183 -15.0063

JOB |

Energies

Energy Value Units
SCF Done: -1070.78109533 Eh

Energy Value Units
HF -1070.7810953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 -0.3967 2.1132 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8431 -124.2297 -85.5433 1.6604 14.6740 -14.5534

Report data Creative Commons License
This HTML file Creative Commons License