GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496688
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: -1471.94425837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 1.4228 -7.7082 8.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7556 -130.5090 -148.6679 -13.4497 -4.4468 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1471.94425837 Eh
Zero-point correction 0.385357 Eh
Thermal correction to Energy 0.425488 Eh
Thermal correction to Enthalpy 0.426432 Eh
Thermal correction to Gibbs Free Energy 0.313620 Eh
Sum of electronic and zero-point Energies -1471.558901 Eh
Sum of electronic and thermal Energies -1471.518771 Eh
Sum of electronic and thermal Enthalpies -1471.517827 Eh
Sum of electronic and thermal Free Energies -1471.630638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 1.4228 -7.7082 8.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7556 -130.5090 -148.6679 -13.4497 -4.4468 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1471.94425837 Eh

Energy Value Units
HF -1471.9442584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 1.4228 -7.7082 8.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7556 -130.5090 -148.6679 -13.4497 -4.4468 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1471.94425837 Eh

Energy Value Units
HF -1471.9442584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 1.4228 -7.7082 8.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7556 -130.5090 -148.6679 -13.4497 -4.4468 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1472.00628428 Eh

Energy Value Units
HF -1472.0062843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9284 1.4421 -7.4964 7.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7673 -128.4560 -146.1587 -12.5542 -4.0796 -0.2281

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