GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498453
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: -783.901957701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 1.1077 -0.0700 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -783.901957701 Eh
Zero-point correction 0.172227 Eh
Thermal correction to Energy 0.192324 Eh
Thermal correction to Enthalpy 0.193268 Eh
Thermal correction to Gibbs Free Energy 0.120255 Eh
Sum of electronic and zero-point Energies -783.729730 Eh
Sum of electronic and thermal Energies -783.709634 Eh
Sum of electronic and thermal Enthalpies -783.708690 Eh
Sum of electronic and thermal Free Energies -783.781702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 1.1077 -0.0700 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -783.901957701 Eh

Energy Value Units
HF -783.9019577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 1.1077 -0.0700 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -783.901957701 Eh

Energy Value Units
HF -783.9019577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 1.1077 -0.0700 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
25.0612 -37.4792 -52.8013 -0.9207 7.7951 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -783.944112580 Eh

Energy Value Units
HF -783.9441126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 1.0528 -0.1420 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
24.9156 -37.5461 -52.3084 -0.7319 7.0713 -1.8868

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