GENERAL INFO

Title: /15H2O/14H2O/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496936
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: -1070.74705005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 3.4578 -1.5582 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157

JOB |

Energies

Energy Value Units
SCF Done: -1070.74705005 Eh
Zero-point correction 0.346296 Eh
Thermal correction to Energy 0.380906 Eh
Thermal correction to Enthalpy 0.381850 Eh
Thermal correction to Gibbs Free Energy 0.281409 Eh
Sum of electronic and zero-point Energies -1070.400754 Eh
Sum of electronic and thermal Energies -1070.366144 Eh
Sum of electronic and thermal Enthalpies -1070.365200 Eh
Sum of electronic and thermal Free Energies -1070.465641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 3.4578 -1.5582 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157

JOB |

Energies

Energy Value Units
SCF Done: -1070.74705005 Eh

Energy Value Units
HF -1070.7470501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 3.4578 -1.5582 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157

JOB |

Energies

Energy Value Units
SCF Done: -1070.74705005 Eh

Energy Value Units
HF -1070.7470501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 3.4578 -1.5582 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9613 -103.7002 -94.3916 6.1115 4.4673 -4.4157

JOB |

Energies

Energy Value Units
SCF Done: -1070.78428681 Eh

Energy Value Units
HF -1070.7842868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3535 3.3465 -1.4779 4.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9428 -102.1870 -93.2750 6.0410 4.2265 -4.1939

Report data Creative Commons License
This HTML file Creative Commons License