GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496676
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: -1471.94457641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 -1.3387 3.1043 5.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1471.94457641 Eh
Zero-point correction 0.385307 Eh
Thermal correction to Energy 0.425681 Eh
Thermal correction to Enthalpy 0.426625 Eh
Thermal correction to Gibbs Free Energy 0.313760 Eh
Sum of electronic and zero-point Energies -1471.559269 Eh
Sum of electronic and thermal Energies -1471.518895 Eh
Sum of electronic and thermal Enthalpies -1471.517951 Eh
Sum of electronic and thermal Free Energies -1471.630816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 -1.3387 3.1043 5.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -1471.94457641 Eh

Energy Value Units
HF -1471.9445764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 -1.3387 3.1043 5.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1471.94457641 Eh

Energy Value Units
HF -1471.9445764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 -1.3387 3.1043 5.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1472.00589811 Eh

Energy Value Units
HF -1472.0058981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5591 -1.1221 3.3018 5.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0490 -131.1364 -130.7928 -1.6802 21.2673 -1.7217

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