GENERAL INFO

Title: /3H2O/3Agua-BF3/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495972
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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

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Energies

Energy Value Units
SCF Done: -554.140929672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2568 -2.8330 -1.3544 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258

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Energies

Energy Value Units
SCF Done: -554.140929672 Eh
Zero-point correction 0.085461 Eh
Thermal correction to Energy 0.096053 Eh
Thermal correction to Enthalpy 0.096998 Eh
Thermal correction to Gibbs Free Energy 0.048423 Eh
Sum of electronic and zero-point Energies -554.055468 Eh
Sum of electronic and thermal Energies -554.044876 Eh
Sum of electronic and thermal Enthalpies -554.043932 Eh
Sum of electronic and thermal Free Energies -554.092507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2568 -2.8330 -1.3544 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258

JOB |

Energies

Energy Value Units
SCF Done: -554.140929672 Eh

Energy Value Units
HF -554.1409297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2568 -2.8330 -1.3544 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258

JOB |

Energies

Energy Value Units
SCF Done: -554.140929672 Eh

Energy Value Units
HF -554.1409297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2568 -2.8330 -1.3544 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.171714987 Eh

Energy Value Units
HF -554.171715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3173 -2.8581 -1.3100 7.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1967 -21.2173 -41.7570 10.7374 -3.9488 2.6240

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