GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 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: -1471.49568677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 5.1095 0.5244 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2079 -169.6004 -179.3428 -8.0570 -20.7414 -9.8209

JOB |

Energies

Energy Value Units
SCF Done: -1471.49568677 Eh
Zero-point correction 0.373745 Eh
Thermal correction to Energy 0.415251 Eh
Thermal correction to Enthalpy 0.416195 Eh
Thermal correction to Gibbs Free Energy 0.298900 Eh
Sum of electronic and zero-point Energies -1471.121941 Eh
Sum of electronic and thermal Energies -1471.080436 Eh
Sum of electronic and thermal Enthalpies -1471.079492 Eh
Sum of electronic and thermal Free Energies -1471.196787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 5.1096 0.5244 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2079 -169.6004 -179.3428 -8.0571 -20.7414 -9.8209

JOB |

Energies

Energy Value Units
SCF Done: -1471.49568677 Eh

Energy Value Units
HF -1471.4956868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 5.1096 0.5244 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2079 -169.6004 -179.3428 -8.0570 -20.7414 -9.8209

JOB |

Energies

Energy Value Units
SCF Done: -1471.49568677 Eh

Energy Value Units
HF -1471.4956868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 5.1096 0.5244 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2079 -169.6004 -179.3428 -8.0570 -20.7414 -9.8209

JOB |

Energies

Energy Value Units
SCF Done: -1471.55773352 Eh

Energy Value Units
HF -1471.5577335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2764 4.7021 0.5249 4.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8960 -167.2470 -176.0603 -8.2191 -19.6291 -9.4445

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