GENERAL INFO

Title: /15H2O/14H2O/water CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496978
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: -1070.74380959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 3.2223 -1.0243 3.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775

JOB |

Energies

Energy Value Units
SCF Done: -1070.74380959 Eh
Zero-point correction 0.345580 Eh
Thermal correction to Energy 0.380893 Eh
Thermal correction to Enthalpy 0.381837 Eh
Thermal correction to Gibbs Free Energy 0.280030 Eh
Sum of electronic and zero-point Energies -1070.398230 Eh
Sum of electronic and thermal Energies -1070.362917 Eh
Sum of electronic and thermal Enthalpies -1070.361973 Eh
Sum of electronic and thermal Free Energies -1070.463779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 3.2223 -1.0243 3.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775

JOB |

Energies

Energy Value Units
SCF Done: -1070.74380959 Eh

Energy Value Units
HF -1070.7438096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 3.2223 -1.0243 3.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775

JOB |

Energies

Energy Value Units
SCF Done: -1070.74380959 Eh

Energy Value Units
HF -1070.7438096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 3.2223 -1.0243 3.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775

JOB |

Energies

Energy Value Units
SCF Done: -1070.78124904 Eh

Energy Value Units
HF -1070.781249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7424 3.0695 -0.9785 3.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6042 -93.5890 -99.4107 16.6971 6.5649 1.5174

Report data Creative Commons License
This HTML file Creative Commons License