GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498398
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -783.901970825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 -0.2263 -0.5230 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542

JOB |

Energies

Energy Value Units
SCF Done: -783.901970825 Eh
Zero-point correction 0.172047 Eh
Thermal correction to Energy 0.191504 Eh
Thermal correction to Enthalpy 0.192449 Eh
Thermal correction to Gibbs Free Energy 0.121112 Eh
Sum of electronic and zero-point Energies -783.729924 Eh
Sum of electronic and thermal Energies -783.710466 Eh
Sum of electronic and thermal Enthalpies -783.709522 Eh
Sum of electronic and thermal Free Energies -783.780859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 -0.2263 -0.5230 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542

JOB |

Energies

Energy Value Units
SCF Done: -783.901970825 Eh

Energy Value Units
HF -783.9019708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 -0.2263 -0.5230 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542

JOB |

Energies

Energy Value Units
SCF Done: -783.901970825 Eh

Energy Value Units
HF -783.9019708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2770 -0.2263 -0.5230 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542

JOB |

Energies

Energy Value Units
SCF Done: -783.944525975 Eh

Energy Value Units
HF -783.944526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2456 -0.2603 -0.5694 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2365 -40.4363 -51.6458 5.0155 0.1650 1.6767

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