GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496710
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: -1471.49784114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 4.7842 -2.3825 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903

JOB |

Energies

Energy Value Units
SCF Done: -1471.49784114 Eh
Zero-point correction 0.375388 Eh
Thermal correction to Energy 0.416202 Eh
Thermal correction to Enthalpy 0.417146 Eh
Thermal correction to Gibbs Free Energy 0.303151 Eh
Sum of electronic and zero-point Energies -1471.122453 Eh
Sum of electronic and thermal Energies -1471.081639 Eh
Sum of electronic and thermal Enthalpies -1471.080695 Eh
Sum of electronic and thermal Free Energies -1471.194690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 4.7842 -2.3825 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3631 -142.7208 -190.4030 9.7982 -4.0127 -4.6903

JOB |

Energies

Energy Value Units
SCF Done: -1471.49784114 Eh

Energy Value Units
HF -1471.4978411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 4.7842 -2.3825 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903

JOB |

Energies

Energy Value Units
SCF Done: -1471.49784114 Eh

Energy Value Units
HF -1471.4978411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 4.7842 -2.3825 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903

JOB |

Energies

Energy Value Units
SCF Done: -1471.56049187 Eh

Energy Value Units
HF -1471.5604919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5050 4.8337 -2.1656 6.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7814 -141.4097 -186.7235 9.5401 -3.6702 -4.8529

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