GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496620
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1471.39155474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 -2.3353 -0.1995 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585

JOB |

Energies

Energy Value Units
SCF Done: -1471.39155474 Eh
Zero-point correction 0.389093 Eh
Thermal correction to Energy 0.427112 Eh
Thermal correction to Enthalpy 0.428057 Eh
Thermal correction to Gibbs Free Energy 0.321375 Eh
Sum of electronic and zero-point Energies -1471.002462 Eh
Sum of electronic and thermal Energies -1470.964442 Eh
Sum of electronic and thermal Enthalpies -1470.963498 Eh
Sum of electronic and thermal Free Energies -1471.070180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 -2.3353 -0.1995 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9497 -156.4162 -158.0691 -9.0152 -0.7623 10.3585

JOB |

Energies

Energy Value Units
SCF Done: -1471.39155474 Eh

Energy Value Units
HF -1471.3915547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 -2.3353 -0.1995 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585

JOB |

Energies

Energy Value Units
SCF Done: -1471.39155474 Eh

Energy Value Units
HF -1471.3915547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 -2.3353 -0.1995 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9497 -156.4162 -158.0691 -9.0153 -0.7623 10.3585

JOB |

Energies

Energy Value Units
SCF Done: -1471.46116711 Eh

Energy Value Units
HF -1471.4611671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4330 -2.3079 -0.3614 2.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3761 -154.4842 -156.0164 -8.7875 -0.8143 9.5933

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