GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497909
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: -1012.50002191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5943 0.6176 -3.1110 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163

JOB |

Energies

Energy Value Units
SCF Done: -1012.50002191 Eh
Zero-point correction 0.232635 Eh
Thermal correction to Energy 0.256898 Eh
Thermal correction to Enthalpy 0.257842 Eh
Thermal correction to Gibbs Free Energy 0.179620 Eh
Sum of electronic and zero-point Energies -1012.267387 Eh
Sum of electronic and thermal Energies -1012.243124 Eh
Sum of electronic and thermal Enthalpies -1012.242180 Eh
Sum of electronic and thermal Free Energies -1012.320402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5943 0.6176 -3.1110 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163

JOB |

Energies

Energy Value Units
SCF Done: -1012.50002191 Eh

Energy Value Units
HF -1012.5000219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5943 0.6176 -3.1110 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163

JOB |

Energies

Energy Value Units
SCF Done: -1012.50002191 Eh

Energy Value Units
HF -1012.5000219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5943 0.6176 -3.1110 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163

JOB |

Energies

Energy Value Units
SCF Done: -1012.54979162 Eh

Energy Value Units
HF -1012.5497916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6694 0.4851 -2.8803 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9771 -108.5486 -94.7365 -3.0058 3.4281 -2.6404

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