GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497863
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: -1012.50164490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 -3.2576 -2.7150 4.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7001 -106.1998 -94.7174 6.8352 -2.2359 5.4101

JOB |

Energies

Energy Value Units
SCF Done: -1012.50164490 Eh
Zero-point correction 0.233274 Eh
Thermal correction to Energy 0.257428 Eh
Thermal correction to Enthalpy 0.258372 Eh
Thermal correction to Gibbs Free Energy 0.180432 Eh
Sum of electronic and zero-point Energies -1012.268371 Eh
Sum of electronic and thermal Energies -1012.244217 Eh
Sum of electronic and thermal Enthalpies -1012.243273 Eh
Sum of electronic and thermal Free Energies -1012.321213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 -3.2576 -2.7150 4.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7000 -106.1998 -94.7174 6.8352 -2.2359 5.4101

JOB |

Energies

Energy Value Units
SCF Done: -1012.50164490 Eh

Energy Value Units
HF -1012.5016449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 -3.2576 -2.7150 4.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7000 -106.1998 -94.7174 6.8352 -2.2359 5.4101

JOB |

Energies

Energy Value Units
SCF Done: -1012.50164490 Eh

Energy Value Units
HF -1012.5016449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 -3.2576 -2.7150 4.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7000 -106.1998 -94.7174 6.8352 -2.2359 5.4101

JOB |

Energies

Energy Value Units
SCF Done: -1012.55190001 Eh

Energy Value Units
HF -1012.5519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1725 -3.0634 -2.5468 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8534 -104.8387 -93.7552 6.2663 -2.0115 5.0598

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