GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498516
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: -783.056055259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0428 -1.0479 2.6376 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999

JOB |

Energies

Energy Value Units
SCF Done: -783.056055259 Eh
Zero-point correction 0.155134 Eh
Thermal correction to Energy 0.171970 Eh
Thermal correction to Enthalpy 0.172914 Eh
Thermal correction to Gibbs Free Energy 0.111859 Eh
Sum of electronic and zero-point Energies -782.900922 Eh
Sum of electronic and thermal Energies -782.884085 Eh
Sum of electronic and thermal Enthalpies -782.883141 Eh
Sum of electronic and thermal Free Energies -782.944196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0428 -1.0479 2.6376 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999

JOB |

Energies

Energy Value Units
SCF Done: -783.056055258 Eh

Energy Value Units
HF -783.0560553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0428 -1.0479 2.6376 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999

JOB |

Energies

Energy Value Units
SCF Done: -783.056055258 Eh

Energy Value Units
HF -783.0560553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0428 -1.0479 2.6376 3.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6180 -86.6488 -65.1387 1.7507 -6.5240 -4.1999

JOB |

Energies

Energy Value Units
SCF Done: -783.096664363 Eh

Energy Value Units
HF -783.0966644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 -0.9643 2.4892 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4615 -85.3679 -64.8944 1.7243 -6.2276 -3.8692

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