GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496330
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

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Energies

Energy Value Units
SCF Done: -860.074221668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 7.2916 -1.9431 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525

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Energies

Energy Value Units
SCF Done: -860.074221668 Eh
Zero-point correction 0.184581 Eh
Thermal correction to Energy 0.205599 Eh
Thermal correction to Enthalpy 0.206544 Eh
Thermal correction to Gibbs Free Energy 0.133771 Eh
Sum of electronic and zero-point Energies -859.889641 Eh
Sum of electronic and thermal Energies -859.868622 Eh
Sum of electronic and thermal Enthalpies -859.867678 Eh
Sum of electronic and thermal Free Energies -859.940450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 7.2916 -1.9431 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525

JOB |

Energies

Energy Value Units
SCF Done: -860.074221668 Eh

Energy Value Units
HF -860.0742217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 7.2916 -1.9431 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525

JOB |

Energies

Energy Value Units
SCF Done: -860.074221668 Eh

Energy Value Units
HF -860.0742217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 7.2916 -1.9431 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2662 -72.0803 -76.2187 -6.7626 -14.3997 8.1525

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.114498631 Eh

Energy Value Units
HF -860.1144986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5501 7.4119 -1.9813 7.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0333 -71.3110 -75.3465 -6.5790 -14.0525 7.7805

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