GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497895
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: -1012.50141411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -2.5150 1.1537 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568

JOB |

Energies

Energy Value Units
SCF Done: -1012.50141411 Eh
Zero-point correction 0.233338 Eh
Thermal correction to Energy 0.257623 Eh
Thermal correction to Enthalpy 0.258567 Eh
Thermal correction to Gibbs Free Energy 0.181012 Eh
Sum of electronic and zero-point Energies -1012.268076 Eh
Sum of electronic and thermal Energies -1012.243791 Eh
Sum of electronic and thermal Enthalpies -1012.242847 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
-0.1840 -2.5150 1.1537 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568

JOB |

Energies

Energy Value Units
SCF Done: -1012.50141411 Eh

Energy Value Units
HF -1012.5014141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -2.5150 1.1537 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568

JOB |

Energies

Energy Value Units
SCF Done: -1012.50141411 Eh

Energy Value Units
HF -1012.5014141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -2.5150 1.1537 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2184 -111.6510 -96.5606 0.4813 -0.4486 -4.4568

JOB |

Energies

Energy Value Units
SCF Done: -1012.55418456 Eh

Energy Value Units
HF -1012.5541846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 -2.1902 1.0986 2.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5034 -110.2391 -95.6665 0.4476 -0.5854 -4.2584

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