GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497911
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: -1012.49778755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 0.4962 0.9334 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403

JOB |

Energies

Energy Value Units
SCF Done: -1012.49778755 Eh
Zero-point correction 0.232018 Eh
Thermal correction to Energy 0.256843 Eh
Thermal correction to Enthalpy 0.257787 Eh
Thermal correction to Gibbs Free Energy 0.176266 Eh
Sum of electronic and zero-point Energies -1012.265770 Eh
Sum of electronic and thermal Energies -1012.240945 Eh
Sum of electronic and thermal Enthalpies -1012.240001 Eh
Sum of electronic and thermal Free Energies -1012.321522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 0.4962 0.9334 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403

JOB |

Energies

Energy Value Units
SCF Done: -1012.49778755 Eh

Energy Value Units
HF -1012.4977876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 0.4962 0.9334 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403

JOB |

Energies

Energy Value Units
SCF Done: -1012.49778755 Eh

Energy Value Units
HF -1012.4977876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 0.4962 0.9334 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5669 -116.1135 -102.4873 -3.6530 0.0190 2.2403

JOB |

Energies

Energy Value Units
SCF Done: -1012.54858944 Eh

Energy Value Units
HF -1012.5485894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4551 0.3254 0.8696 2.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8798 -114.5598 -101.3296 -3.5336 -0.0970 2.0468

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