GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496324
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: -860.074787926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0919 2.5278 3.4592 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170

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Energies

Energy Value Units
SCF Done: -860.074787926 Eh
Zero-point correction 0.184771 Eh
Thermal correction to Energy 0.205755 Eh
Thermal correction to Enthalpy 0.206699 Eh
Thermal correction to Gibbs Free Energy 0.134784 Eh
Sum of electronic and zero-point Energies -859.890017 Eh
Sum of electronic and thermal Energies -859.869033 Eh
Sum of electronic and thermal Enthalpies -859.868088 Eh
Sum of electronic and thermal Free Energies -859.940003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0919 2.5278 3.4592 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170

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Energies

Energy Value Units
SCF Done: -860.074787926 Eh

Energy Value Units
HF -860.0747879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0919 2.5278 3.4592 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170

JOB |

Energies

Energy Value Units
SCF Done: -860.074787926 Eh

Energy Value Units
HF -860.0747879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0919 2.5278 3.4592 9.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115173125 Eh

Energy Value Units
HF -860.1151731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2322 2.5183 3.4808 9.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4008 -57.8265 -68.9515 3.3041 -20.5916 -11.0445

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