GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495676
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: -1930.76935582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 -1.0124 -3.2957 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7299 -144.5770 -191.8454 7.7991 3.6061 -12.1778

JOB |

Energies

Energy Value Units
SCF Done: -1930.76935582 Eh
Zero-point correction 0.554475 Eh
Thermal correction to Energy 0.606491 Eh
Thermal correction to Enthalpy 0.607435 Eh
Thermal correction to Gibbs Free Energy 0.469988 Eh
Sum of electronic and zero-point Energies -1930.214881 Eh
Sum of electronic and thermal Energies -1930.162865 Eh
Sum of electronic and thermal Enthalpies -1930.161921 Eh
Sum of electronic and thermal Free Energies -1930.299368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 -1.0124 -3.2957 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7299 -144.5770 -191.8454 7.7991 3.6061 -12.1778

JOB |

Energies

Energy Value Units
SCF Done: -1930.76935582 Eh

Energy Value Units
HF -1930.7693558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 -1.0124 -3.2957 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7299 -144.5770 -191.8454 7.7991 3.6061 -12.1778

JOB |

Energies

Energy Value Units
SCF Done: -1930.76935582 Eh

Energy Value Units
HF -1930.7693558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 -1.0124 -3.2957 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7299 -144.5770 -191.8454 7.7991 3.6061 -12.1778

JOB |

Energies

Energy Value Units
SCF Done: -1930.85269668 Eh

Energy Value Units
HF -1930.8526967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5769 -0.9380 -2.8445 4.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1676 -143.0985 -188.6535 7.2605 3.7560 -11.5360

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