GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498413
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: -783.902001383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9697 -0.0233 -2.0123 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -783.902001383 Eh
Zero-point correction 0.172179 Eh
Thermal correction to Energy 0.192288 Eh
Thermal correction to Enthalpy 0.193233 Eh
Thermal correction to Gibbs Free Energy 0.119938 Eh
Sum of electronic and zero-point Energies -783.729822 Eh
Sum of electronic and thermal Energies -783.709713 Eh
Sum of electronic and thermal Enthalpies -783.708769 Eh
Sum of electronic and thermal Free Energies -783.782064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9697 -0.0233 -2.0123 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -783.902001383 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9697 -0.0233 -2.0123 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -783.902001383 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9697 -0.0233 -2.0123 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -783.944046525 Eh

Energy Value Units
HF -783.9440465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8116 -0.0475 -1.9071 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8500 -37.1211 -49.4145 4.5739 -2.3925 2.6125

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