GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497933
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: -1012.50380062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 -0.6299 3.1262 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50380062 Eh
Zero-point correction 0.233547 Eh
Thermal correction to Energy 0.257414 Eh
Thermal correction to Enthalpy 0.258358 Eh
Thermal correction to Gibbs Free Energy 0.181730 Eh
Sum of electronic and zero-point Energies -1012.270253 Eh
Sum of electronic and thermal Energies -1012.246386 Eh
Sum of electronic and thermal Enthalpies -1012.245442 Eh
Sum of electronic and thermal Free Energies -1012.322070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 -0.6299 3.1262 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50380062 Eh

Energy Value Units
HF -1012.5038006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 -0.6299 3.1262 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -1012.50380062 Eh

Energy Value Units
HF -1012.5038006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 -0.6299 3.1262 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0337 -107.7611 -94.9939 -1.4341 10.3017 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -1012.55393948 Eh

Energy Value Units
HF -1012.5539395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2831 -0.4645 2.9449 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7318 -106.5042 -94.1378 -1.4995 9.7554 2.5180

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