GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498333
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: -784.017236274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7578 -1.8383 -4.1111 4.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015

JOB |

Energies

Energy Value Units
SCF Done: -784.017236274 Eh
Zero-point correction 0.172234 Eh
Thermal correction to Energy 0.190661 Eh
Thermal correction to Enthalpy 0.191605 Eh
Thermal correction to Gibbs Free Energy 0.124950 Eh
Sum of electronic and zero-point Energies -783.845002 Eh
Sum of electronic and thermal Energies -783.826575 Eh
Sum of electronic and thermal Enthalpies -783.825631 Eh
Sum of electronic and thermal Free Energies -783.892286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7578 -1.8383 -4.1111 4.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015

JOB |

Energies

Energy Value Units
SCF Done: -784.017236274 Eh

Energy Value Units
HF -784.0172363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7578 -1.8383 -4.1111 4.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015

JOB |

Energies

Energy Value Units
SCF Done: -784.017236274 Eh

Energy Value Units
HF -784.0172363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7578 -1.8383 -4.1111 4.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015

JOB |

Energies

Energy Value Units
SCF Done: -784.055542148 Eh

Energy Value Units
HF -784.0555421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7244 -1.7853 -4.3105 4.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9316 -30.1557 -62.5301 -1.8522 -15.7645 -4.4419

Report data Creative Commons License
This HTML file Creative Commons License