GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496704
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: -1471.49619382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -4.9624 0.1319 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864

JOB |

Energies

Energy Value Units
SCF Done: -1471.49619382 Eh
Zero-point correction 0.373362 Eh
Thermal correction to Energy 0.414938 Eh
Thermal correction to Enthalpy 0.415882 Eh
Thermal correction to Gibbs Free Energy 0.297100 Eh
Sum of electronic and zero-point Energies -1471.122831 Eh
Sum of electronic and thermal Energies -1471.081256 Eh
Sum of electronic and thermal Enthalpies -1471.080312 Eh
Sum of electronic and thermal Free Energies -1471.199094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -4.9624 0.1319 4.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864

JOB |

Energies

Energy Value Units
SCF Done: -1471.49619382 Eh

Energy Value Units
HF -1471.4961938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -4.9624 0.1319 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864

JOB |

Energies

Energy Value Units
SCF Done: -1471.49619382 Eh

Energy Value Units
HF -1471.4961938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -4.9624 0.1319 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864

JOB |

Energies

Energy Value Units
SCF Done: -1471.55844603 Eh

Energy Value Units
HF -1471.558446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1389 -4.6607 0.3735 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2069 -168.8093 -161.6282 1.5452 27.5124 -4.6280

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