GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496486
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: -860.073217586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6332 -2.0304 -1.6358 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235

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Energies

Energy Value Units
SCF Done: -860.073217586 Eh
Zero-point correction 0.185427 Eh
Thermal correction to Energy 0.206272 Eh
Thermal correction to Enthalpy 0.207217 Eh
Thermal correction to Gibbs Free Energy 0.137076 Eh
Sum of electronic and zero-point Energies -859.887790 Eh
Sum of electronic and thermal Energies -859.866945 Eh
Sum of electronic and thermal Enthalpies -859.866001 Eh
Sum of electronic and thermal Free Energies -859.936142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6332 -2.0304 -1.6358 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235

JOB |

Energies

Energy Value Units
SCF Done: -860.073217586 Eh

Energy Value Units
HF -860.0732176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6332 -2.0304 -1.6358 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235

JOB |

Energies

Energy Value Units
SCF Done: -860.073217586 Eh

Energy Value Units
HF -860.0732176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6332 -2.0304 -1.6358 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2849 -78.3345 -73.8807 21.4134 -8.9831 6.3235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113665814 Eh

Energy Value Units
HF -860.1136658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7046 -2.2207 -1.6774 4.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4751 -77.4150 -73.1666 20.7918 -8.7220 6.1680

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