GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497947
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1013.03847118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.8775 2.4756 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972

JOB |

Energies

Energy Value Units
SCF Done: -1013.03847118 Eh
Zero-point correction 0.232201 Eh
Thermal correction to Energy 0.259475 Eh
Thermal correction to Enthalpy 0.260420 Eh
Thermal correction to Gibbs Free Energy 0.172856 Eh
Sum of electronic and zero-point Energies -1012.806271 Eh
Sum of electronic and thermal Energies -1012.778996 Eh
Sum of electronic and thermal Enthalpies -1012.778052 Eh
Sum of electronic and thermal Free Energies -1012.865615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.8775 2.4756 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972

JOB |

Energies

Energy Value Units
SCF Done: -1013.03847118 Eh

Energy Value Units
HF -1013.0384712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.8775 2.4756 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972

JOB |

Energies

Energy Value Units
SCF Done: -1013.03847118 Eh

Energy Value Units
HF -1013.0384712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.8775 2.4756 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9678 -78.2421 -73.3794 -0.0665 -7.7313 -7.5972

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.08518053 Eh

Energy Value Units
HF -1013.0851805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7066 2.9812 2.5471 4.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8206 -77.4871 -72.9601 -0.3971 -7.3228 -7.5960

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