GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498419
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: -783.902001359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 -0.0262 -2.0112 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6907 -37.0286 -49.7331 4.9814 -2.3408 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -783.902001359 Eh
Zero-point correction 0.172185 Eh
Thermal correction to Energy 0.192292 Eh
Thermal correction to Enthalpy 0.193237 Eh
Thermal correction to Gibbs Free Energy 0.119947 Eh
Sum of electronic and zero-point Energies -783.729816 Eh
Sum of electronic and thermal Energies -783.709709 Eh
Sum of electronic and thermal Enthalpies -783.708765 Eh
Sum of electronic and thermal Free Energies -783.782054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 -0.0262 -2.0112 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6907 -37.0286 -49.7331 4.9814 -2.3409 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -783.902001359 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 -0.0262 -2.0112 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6907 -37.0286 -49.7331 4.9814 -2.3409 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -783.902001359 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 -0.0262 -2.0112 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6907 -37.0286 -49.7331 4.9814 -2.3409 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -783.944046914 Eh

Energy Value Units
HF -783.9440469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8089 -0.0505 -1.9060 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8641 -37.1250 -49.4197 4.5875 -2.4167 2.6123

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