GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495636
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: -1930.84930073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3028 -7.8145 0.5893 10.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3615 -152.2663 -207.3577 -21.0485 -9.0408 -2.2389

JOB |

Energies

Energy Value Units
SCF Done: -1930.84930073 Eh
Zero-point correction 0.536255 Eh
Thermal correction to Energy 0.590837 Eh
Thermal correction to Enthalpy 0.591781 Eh
Thermal correction to Gibbs Free Energy 0.447167 Eh
Sum of electronic and zero-point Energies -1930.313046 Eh
Sum of electronic and thermal Energies -1930.258463 Eh
Sum of electronic and thermal Enthalpies -1930.257519 Eh
Sum of electronic and thermal Free Energies -1930.402133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3028 -7.8145 0.5893 10.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3615 -152.2663 -207.3577 -21.0485 -9.0408 -2.2389

JOB |

Energies

Energy Value Units
SCF Done: -1930.84930073 Eh

Energy Value Units
HF -1930.8493007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3028 -7.8145 0.5893 10.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3615 -152.2663 -207.3577 -21.0485 -9.0408 -2.2389

JOB |

Energies

Energy Value Units
SCF Done: -1930.84930073 Eh

Energy Value Units
HF -1930.8493007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3028 -7.8145 0.5893 10.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3615 -152.2663 -207.3577 -21.0485 -9.0408 -2.2389

JOB |

Energies

Energy Value Units
SCF Done: -1930.92735266 Eh

Energy Value Units
HF -1930.9273527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3122 -7.7969 1.0259 10.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2721 -149.7296 -204.0178 -20.0882 -8.8022 -1.8725

Report data Creative Commons License
This HTML file Creative Commons License