GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495618
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: -1930.76819490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6953 2.4673 -1.0749 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4599 -175.6976 -142.0349 -5.2928 -0.5164 6.1737

JOB |

Energies

Energy Value Units
SCF Done: -1930.76819490 Eh
Zero-point correction 0.553204 Eh
Thermal correction to Energy 0.605679 Eh
Thermal correction to Enthalpy 0.606623 Eh
Thermal correction to Gibbs Free Energy 0.467779 Eh
Sum of electronic and zero-point Energies -1930.214991 Eh
Sum of electronic and thermal Energies -1930.162516 Eh
Sum of electronic and thermal Enthalpies -1930.161572 Eh
Sum of electronic and thermal Free Energies -1930.300415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6953 2.4673 -1.0749 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4599 -175.6975 -142.0349 -5.2929 -0.5164 6.1737

JOB |

Energies

Energy Value Units
SCF Done: -1930.76819490 Eh

Energy Value Units
HF -1930.7681949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6953 2.4673 -1.0749 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4599 -175.6976 -142.0349 -5.2928 -0.5164 6.1737

JOB |

Energies

Energy Value Units
SCF Done: -1930.76819490 Eh

Energy Value Units
HF -1930.7681949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6953 2.4673 -1.0749 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4599 -175.6976 -142.0349 -5.2928 -0.5164 6.1737

JOB |

Energies

Energy Value Units
SCF Done: -1930.85128148 Eh

Energy Value Units
HF -1930.8512815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3871 2.5568 -1.1926 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0322 -172.8287 -141.1336 -4.6696 -0.6579 6.0816

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