GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: 1 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: -784.018477762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8438 3.8589 1.4303 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611

JOB |

Energies

Energy Value Units
SCF Done: -784.018477762 Eh
Zero-point correction 0.172267 Eh
Thermal correction to Energy 0.190740 Eh
Thermal correction to Enthalpy 0.191684 Eh
Thermal correction to Gibbs Free Energy 0.124893 Eh
Sum of electronic and zero-point Energies -783.846211 Eh
Sum of electronic and thermal Energies -783.827738 Eh
Sum of electronic and thermal Enthalpies -783.826793 Eh
Sum of electronic and thermal Free Energies -783.893584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8438 3.8589 1.4303 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611

JOB |

Energies

Energy Value Units
SCF Done: -784.018477762 Eh

Energy Value Units
HF -784.0184778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8438 3.8589 1.4303 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611

JOB |

Energies

Energy Value Units
SCF Done: -784.018477762 Eh

Energy Value Units
HF -784.0184778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8438 3.8589 1.4303 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6249 -42.4482 -56.5198 1.8534 -9.7141 -6.3611

JOB |

Energies

Energy Value Units
SCF Done: -784.057098224 Eh

Energy Value Units
HF -784.0570982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7274 3.8708 1.5061 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2317 -42.0342 -56.0869 1.9685 -9.3901 -6.1757

Report data Creative Commons License
This HTML file Creative Commons License