GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.055024457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 2.7654 -2.4258 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316

JOB |

Energies

Energy Value Units
SCF Done: -783.055024457 Eh
Zero-point correction 0.154891 Eh
Thermal correction to Energy 0.172207 Eh
Thermal correction to Enthalpy 0.173151 Eh
Thermal correction to Gibbs Free Energy 0.110127 Eh
Sum of electronic and zero-point Energies -782.900133 Eh
Sum of electronic and thermal Energies -782.882817 Eh
Sum of electronic and thermal Enthalpies -782.881873 Eh
Sum of electronic and thermal Free Energies -782.944897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 2.7654 -2.4258 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316

JOB |

Energies

Energy Value Units
SCF Done: -783.055024457 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 2.7654 -2.4258 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316

JOB |

Energies

Energy Value Units
SCF Done: -783.055024457 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 2.7654 -2.4258 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316

JOB |

Energies

Energy Value Units
SCF Done: -783.096535849 Eh

Energy Value Units
HF -783.0965358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 2.6109 -2.2839 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8082 -78.3310 -72.6069 -1.8583 -1.9138 -6.7946

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