GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496368
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: -860.072704641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 2.7018 2.4871 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047

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Energies

Energy Value Units
SCF Done: -860.072704641 Eh
Zero-point correction 0.184772 Eh
Thermal correction to Energy 0.205964 Eh
Thermal correction to Enthalpy 0.206908 Eh
Thermal correction to Gibbs Free Energy 0.132501 Eh
Sum of electronic and zero-point Energies -859.887932 Eh
Sum of electronic and thermal Energies -859.866741 Eh
Sum of electronic and thermal Enthalpies -859.865796 Eh
Sum of electronic and thermal Free Energies -859.940204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 2.7018 2.4871 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4054 -58.6302 -67.5990 -7.3500 2.0274 -1.8047

JOB |

Energies

Energy Value Units
SCF Done: -860.072704641 Eh

Energy Value Units
HF -860.0727046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 2.7018 2.4871 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047

JOB |

Energies

Energy Value Units
SCF Done: -860.072704641 Eh

Energy Value Units
HF -860.0727046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8180 2.7018 2.4871 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4054 -58.6303 -67.5990 -7.3500 2.0274 -1.8047

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113482432 Eh

Energy Value Units
HF -860.1134824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9156 3.0253 2.4561 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0296 -58.1257 -66.8998 -7.3540 1.7529 -1.7621

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