GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496684
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: -1471.94729718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 -0.8790 5.3897 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673

JOB |

Energies

Energy Value Units
SCF Done: -1471.94729718 Eh
Zero-point correction 0.385061 Eh
Thermal correction to Energy 0.425580 Eh
Thermal correction to Enthalpy 0.426524 Eh
Thermal correction to Gibbs Free Energy 0.313081 Eh
Sum of electronic and zero-point Energies -1471.562236 Eh
Sum of electronic and thermal Energies -1471.521717 Eh
Sum of electronic and thermal Enthalpies -1471.520773 Eh
Sum of electronic and thermal Free Energies -1471.634216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 -0.8790 5.3897 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9199 -143.5349 -122.8182 -18.0927 6.3638 -4.0673

JOB |

Energies

Energy Value Units
SCF Done: -1471.94729718 Eh

Energy Value Units
HF -1471.9472972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 -0.8790 5.3897 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673

JOB |

Energies

Energy Value Units
SCF Done: -1471.94729718 Eh

Energy Value Units
HF -1471.9472972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 -0.8790 5.3897 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673

JOB |

Energies

Energy Value Units
SCF Done: -1472.00805148 Eh

Energy Value Units
HF -1472.0080515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9905 -0.5490 5.4144 5.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3883 -141.2577 -121.4085 -17.2891 6.1068 -4.0698

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