GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496694
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.94269834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -4.1012 -6.6142 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015

JOB |

Energies

Energy Value Units
SCF Done: -1471.94269834 Eh
Zero-point correction 0.386098 Eh
Thermal correction to Energy 0.426468 Eh
Thermal correction to Enthalpy 0.427412 Eh
Thermal correction to Gibbs Free Energy 0.313815 Eh
Sum of electronic and zero-point Energies -1471.556601 Eh
Sum of electronic and thermal Energies -1471.516231 Eh
Sum of electronic and thermal Enthalpies -1471.515287 Eh
Sum of electronic and thermal Free Energies -1471.628883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -4.1012 -6.6142 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7494 -162.5686 -126.1893 15.0566 15.2811 -0.2015

JOB |

Energies

Energy Value Units
SCF Done: -1471.94269834 Eh

Energy Value Units
HF -1471.9426983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -4.1012 -6.6142 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015

JOB |

Energies

Energy Value Units
SCF Done: -1471.94269834 Eh

Energy Value Units
HF -1471.9426983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4072 -4.1012 -6.6142 7.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015

JOB |

Energies

Energy Value Units
SCF Done: -1472.00412613 Eh

Energy Value Units
HF -1472.0041261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 -3.5212 -6.6764 7.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1844 -159.2120 -124.7019 14.5947 15.1201 -0.1064

Report data Creative Commons License
This HTML file Creative Commons License