GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496406
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: -860.077044405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3108 2.4149 2.4018 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872

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Energies

Energy Value Units
SCF Done: -860.077044405 Eh
Zero-point correction 0.185410 Eh
Thermal correction to Energy 0.205899 Eh
Thermal correction to Enthalpy 0.206843 Eh
Thermal correction to Gibbs Free Energy 0.136700 Eh
Sum of electronic and zero-point Energies -859.891634 Eh
Sum of electronic and thermal Energies -859.871146 Eh
Sum of electronic and thermal Enthalpies -859.870201 Eh
Sum of electronic and thermal Free Energies -859.940344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3108 2.4149 2.4018 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872

JOB |

Energies

Energy Value Units
SCF Done: -860.077044405 Eh

Energy Value Units
HF -860.0770444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3108 2.4149 2.4018 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872

JOB |

Energies

Energy Value Units
SCF Done: -860.077044405 Eh

Energy Value Units
HF -860.0770444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3108 2.4149 2.4018 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.117331232 Eh

Energy Value Units
HF -860.1173312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4780 2.2295 2.4840 7.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7851 -62.0410 -69.9833 -1.5960 18.0178 7.1508

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