GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.50281858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 0.8303 1.3431 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710

JOB |

Energies

Energy Value Units
SCF Done: -1012.50281858 Eh
Zero-point correction 0.233307 Eh
Thermal correction to Energy 0.257576 Eh
Thermal correction to Enthalpy 0.258520 Eh
Thermal correction to Gibbs Free Energy 0.180662 Eh
Sum of electronic and zero-point Energies -1012.269512 Eh
Sum of electronic and thermal Energies -1012.245242 Eh
Sum of electronic and thermal Enthalpies -1012.244298 Eh
Sum of electronic and thermal Free Energies -1012.322157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 0.8303 1.3431 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710

JOB |

Energies

Energy Value Units
SCF Done: -1012.50281858 Eh

Energy Value Units
HF -1012.5028186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 0.8303 1.3431 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710

JOB |

Energies

Energy Value Units
SCF Done: -1012.50281858 Eh

Energy Value Units
HF -1012.5028186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 0.8303 1.3431 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710

JOB |

Energies

Energy Value Units
SCF Done: -1012.55350372 Eh

Energy Value Units
HF -1012.5535037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0911 0.6386 1.2937 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1794 -109.6052 -96.8522 -1.9974 -2.6830 3.4338

Report data Creative Commons License
This HTML file Creative Commons License