GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496686
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: -1471.94521628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 -4.6416 2.3976 7.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0786 -141.9469 -132.5056 -10.2139 22.3539 -1.0582

JOB |

Energies

Energy Value Units
SCF Done: -1471.94521628 Eh
Zero-point correction 0.385504 Eh
Thermal correction to Energy 0.426293 Eh
Thermal correction to Enthalpy 0.427237 Eh
Thermal correction to Gibbs Free Energy 0.313279 Eh
Sum of electronic and zero-point Energies -1471.559713 Eh
Sum of electronic and thermal Energies -1471.518923 Eh
Sum of electronic and thermal Enthalpies -1471.517979 Eh
Sum of electronic and thermal Free Energies -1471.631937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 -4.6416 2.3976 7.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0786 -141.9469 -132.5056 -10.2139 22.3539 -1.0581

JOB |

Energies

Energy Value Units
SCF Done: -1471.94521628 Eh

Energy Value Units
HF -1471.9452163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 -4.6416 2.3976 7.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0786 -141.9470 -132.5056 -10.2139 22.3539 -1.0582

JOB |

Energies

Energy Value Units
SCF Done: -1471.94521628 Eh

Energy Value Units
HF -1471.9452163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 -4.6416 2.3976 7.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0786 -141.9470 -132.5056 -10.2139 22.3539 -1.0582

JOB |

Energies

Energy Value Units
SCF Done: -1472.00675632 Eh

Energy Value Units
HF -1472.0067563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3078 -4.1526 2.5431 7.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8993 -139.6419 -130.8945 -9.9287 21.5738 -1.1596

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