GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498400
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: -783.902111480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 0.6872 -0.7195 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878

JOB |

Energies

Energy Value Units
SCF Done: -783.902111480 Eh
Zero-point correction 0.171982 Eh
Thermal correction to Energy 0.191512 Eh
Thermal correction to Enthalpy 0.192457 Eh
Thermal correction to Gibbs Free Energy 0.120878 Eh
Sum of electronic and zero-point Energies -783.730129 Eh
Sum of electronic and thermal Energies -783.710599 Eh
Sum of electronic and thermal Enthalpies -783.709655 Eh
Sum of electronic and thermal Free Energies -783.781233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 0.6872 -0.7195 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878

JOB |

Energies

Energy Value Units
SCF Done: -783.902111480 Eh

Energy Value Units
HF -783.9021115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 0.6872 -0.7195 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878

JOB |

Energies

Energy Value Units
SCF Done: -783.902111480 Eh

Energy Value Units
HF -783.9021115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8654 0.6872 -0.7195 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878

JOB |

Energies

Energy Value Units
SCF Done: -783.944675840 Eh

Energy Value Units
HF -783.9446758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8277 0.6193 -0.6639 3.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8536 -37.5516 -49.2514 -7.4541 1.9244 -0.8031

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