GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496438
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.073568594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -0.2955 -0.4091 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224

JOB |

Energies

Energy Value Units
SCF Done: -860.073568594 Eh
Zero-point correction 0.185609 Eh
Thermal correction to Energy 0.206534 Eh
Thermal correction to Enthalpy 0.207478 Eh
Thermal correction to Gibbs Free Energy 0.136318 Eh
Sum of electronic and zero-point Energies -859.887960 Eh
Sum of electronic and thermal Energies -859.867035 Eh
Sum of electronic and thermal Enthalpies -859.866091 Eh
Sum of electronic and thermal Free Energies -859.937250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -0.2955 -0.4091 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224

JOB |

Energies

Energy Value Units
SCF Done: -860.073568594 Eh

Energy Value Units
HF -860.0735686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -0.2955 -0.4091 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224

JOB |

Energies

Energy Value Units
SCF Done: -860.073568594 Eh

Energy Value Units
HF -860.0735686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -0.2955 -0.4091 0.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.114084608 Eh

Energy Value Units
HF -860.1140846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 -0.0691 -0.0917 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1318 -86.0536 -66.4233 -7.8360 -19.6298 -3.8838

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