GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496642
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: -1471.49769358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2833 2.5409 -5.3021 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951

JOB |

Energies

Energy Value Units
SCF Done: -1471.49769358 Eh
Zero-point correction 0.375090 Eh
Thermal correction to Energy 0.416140 Eh
Thermal correction to Enthalpy 0.417085 Eh
Thermal correction to Gibbs Free Energy 0.302304 Eh
Sum of electronic and zero-point Energies -1471.122603 Eh
Sum of electronic and thermal Energies -1471.081553 Eh
Sum of electronic and thermal Enthalpies -1471.080609 Eh
Sum of electronic and thermal Free Energies -1471.195389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2833 2.5409 -5.3021 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951

JOB |

Energies

Energy Value Units
SCF Done: -1471.49769358 Eh

Energy Value Units
HF -1471.4976936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2833 2.5409 -5.3021 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951

JOB |

Energies

Energy Value Units
SCF Done: -1471.49769358 Eh

Energy Value Units
HF -1471.4976936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2833 2.5409 -5.3021 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951

JOB |

Energies

Energy Value Units
SCF Done: -1471.56032197 Eh

Energy Value Units
HF -1471.560322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1822 2.6958 -4.9158 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3023 -157.0192 -172.9659 9.7718 -5.2224 -8.9678

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