GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495616
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1930.77035723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6267 2.2812 0.8469 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9923 -156.9712 -164.4318 10.5384 18.8697 -15.5681

JOB |

Energies

Energy Value Units
SCF Done: -1930.77035723 Eh
Zero-point correction 0.553595 Eh
Thermal correction to Energy 0.604533 Eh
Thermal correction to Enthalpy 0.605477 Eh
Thermal correction to Gibbs Free Energy 0.471002 Eh
Sum of electronic and zero-point Energies -1930.216763 Eh
Sum of electronic and thermal Energies -1930.165825 Eh
Sum of electronic and thermal Enthalpies -1930.164881 Eh
Sum of electronic and thermal Free Energies -1930.299355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6267 2.2812 0.8469 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9923 -156.9712 -164.4318 10.5384 18.8697 -15.5681

JOB |

Energies

Energy Value Units
SCF Done: -1930.77035723 Eh

Energy Value Units
HF -1930.7703572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6267 2.2812 0.8469 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9923 -156.9712 -164.4318 10.5385 18.8697 -15.5681

JOB |

Energies

Energy Value Units
SCF Done: -1930.77035723 Eh

Energy Value Units
HF -1930.7703572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6267 2.2812 0.8469 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9923 -156.9712 -164.4318 10.5385 18.8697 -15.5681

JOB |

Energies

Energy Value Units
SCF Done: -1930.85296919 Eh

Energy Value Units
HF -1930.8529692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5998 2.3330 1.0505 7.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0249 -155.1487 -162.2996 10.3240 18.3499 -14.8162

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