GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495640
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1930.85038143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4516 -1.4674 2.9700 5.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4627 -157.0013 -212.0033 16.7717 -4.2305 -3.0137

JOB |

Energies

Energy Value Units
SCF Done: -1930.85038143 Eh
Zero-point correction 0.536874 Eh
Thermal correction to Energy 0.591984 Eh
Thermal correction to Enthalpy 0.592928 Eh
Thermal correction to Gibbs Free Energy 0.448518 Eh
Sum of electronic and zero-point Energies -1930.313507 Eh
Sum of electronic and thermal Energies -1930.258397 Eh
Sum of electronic and thermal Enthalpies -1930.257453 Eh
Sum of electronic and thermal Free Energies -1930.401864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4516 -1.4675 2.9700 5.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4627 -157.0013 -212.0033 16.7717 -4.2305 -3.0138

JOB |

Energies

Energy Value Units
SCF Done: -1930.85038143 Eh

Energy Value Units
HF -1930.8503814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4516 -1.4674 2.9700 5.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4627 -157.0013 -212.0033 16.7717 -4.2305 -3.0137

JOB |

Energies

Energy Value Units
SCF Done: -1930.85038143 Eh

Energy Value Units
HF -1930.8503814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4516 -1.4674 2.9700 5.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4627 -157.0013 -212.0033 16.7717 -4.2305 -3.0137

JOB |

Energies

Energy Value Units
SCF Done: -1930.92816422 Eh

Energy Value Units
HF -1930.9281642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5445 -1.4436 3.3139 5.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9417 -154.4799 -208.5468 16.1229 -4.0718 -2.8022

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