GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498457
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

JOB |

Energies

Energy Value Units
SCF Done: -783.901726134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4919 -1.1360 0.7282 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1663 -43.0681 -47.1781 5.1961 -1.8214 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -783.901726134 Eh
Zero-point correction 0.170739 Eh
Thermal correction to Energy 0.189513 Eh
Thermal correction to Enthalpy 0.190457 Eh
Thermal correction to Gibbs Free Energy 0.121679 Eh
Sum of electronic and zero-point Energies -783.730987 Eh
Sum of electronic and thermal Energies -783.712213 Eh
Sum of electronic and thermal Enthalpies -783.711269 Eh
Sum of electronic and thermal Free Energies -783.780047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4919 -1.1360 0.7282 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1663 -43.0681 -47.1782 5.1961 -1.8214 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -783.901726134 Eh

Energy Value Units
HF -783.9017261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4919 -1.1360 0.7282 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1663 -43.0681 -47.1782 5.1961 -1.8214 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -783.901726134 Eh

Energy Value Units
HF -783.9017261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4919 -1.1360 0.7282 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1663 -43.0681 -47.1782 5.1961 -1.8214 3.5671

JOB |

Energies

Energy Value Units
SCF Done: -783.944176792 Eh

Energy Value Units
HF -783.9441768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4247 -1.1512 0.7004 3.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
30.2612 -42.8206 -46.9173 4.8743 -1.9354 3.4576

Report data Creative Commons License
This HTML file Creative Commons License