GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497915
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: -1012.49736771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -2.2187 0.6506 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1803 -114.6166 -98.5894 1.5834 6.3601 -3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736771 Eh
Zero-point correction 0.231701 Eh
Thermal correction to Energy 0.256673 Eh
Thermal correction to Enthalpy 0.257618 Eh
Thermal correction to Gibbs Free Energy 0.177932 Eh
Sum of electronic and zero-point Energies -1012.265666 Eh
Sum of electronic and thermal Energies -1012.240694 Eh
Sum of electronic and thermal Enthalpies -1012.239750 Eh
Sum of electronic and thermal Free Energies -1012.319435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -2.2187 0.6506 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1803 -114.6167 -98.5894 1.5835 6.3601 -3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736771 Eh

Energy Value Units
HF -1012.4973677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -2.2187 0.6506 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1803 -114.6167 -98.5894 1.5834 6.3601 -3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1012.49736771 Eh

Energy Value Units
HF -1012.4973677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 -2.2187 0.6506 2.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1803 -114.6167 -98.5894 1.5834 6.3601 -3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1012.54813042 Eh

Energy Value Units
HF -1012.5481304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 -1.9495 0.6894 2.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2136 -112.8536 -97.8895 1.4410 5.9771 -3.3699

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