GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496336
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: -860.070939882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5027 3.8896 0.2355 8.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384

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Energies

Energy Value Units
SCF Done: -860.070939882 Eh
Zero-point correction 0.184027 Eh
Thermal correction to Energy 0.205758 Eh
Thermal correction to Enthalpy 0.206703 Eh
Thermal correction to Gibbs Free Energy 0.131796 Eh
Sum of electronic and zero-point Energies -859.886913 Eh
Sum of electronic and thermal Energies -859.865181 Eh
Sum of electronic and thermal Enthalpies -859.864237 Eh
Sum of electronic and thermal Free Energies -859.939144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5027 3.8896 0.2355 8.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384

JOB |

Energies

Energy Value Units
SCF Done: -860.070939882 Eh

Energy Value Units
HF -860.0709399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5027 3.8896 0.2355 8.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384

JOB |

Energies

Energy Value Units
SCF Done: -860.070939882 Eh

Energy Value Units
HF -860.0709399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5027 3.8896 0.2355 8.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7263 -69.8354 -67.5671 8.0355 -3.3270 -12.7384

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.111735576 Eh

Energy Value Units
HF -860.1117356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6545 3.8863 0.3272 8.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0303 -68.9244 -66.9005 7.3935 -3.3918 -12.2139

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