GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496700
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.94538156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2672 -1.4952 -2.8450 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743

JOB |

Energies

Energy Value Units
SCF Done: -1471.94538156 Eh
Zero-point correction 0.385372 Eh
Thermal correction to Energy 0.425735 Eh
Thermal correction to Enthalpy 0.426679 Eh
Thermal correction to Gibbs Free Energy 0.312653 Eh
Sum of electronic and zero-point Energies -1471.560009 Eh
Sum of electronic and thermal Energies -1471.519647 Eh
Sum of electronic and thermal Enthalpies -1471.518702 Eh
Sum of electronic and thermal Free Energies -1471.632729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2672 -1.4952 -2.8450 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743

JOB |

Energies

Energy Value Units
SCF Done: -1471.94538156 Eh

Energy Value Units
HF -1471.9453816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2673 -1.4952 -2.8450 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743

JOB |

Energies

Energy Value Units
SCF Done: -1471.94538156 Eh

Energy Value Units
HF -1471.9453816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2673 -1.4952 -2.8450 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743

JOB |

Energies

Energy Value Units
SCF Done: -1472.00694333 Eh

Energy Value Units
HF -1472.0069433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0619 -1.0753 -2.6719 3.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8870 -145.2723 -121.2759 2.1432 -6.8889 -16.7244

Report data Creative Commons License
This HTML file Creative Commons License