GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496448
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: -860.074803276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 4.8261 -1.1626 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8987 -86.1664 -69.5575 15.2960 -15.7550 -4.7107

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Energies

Energy Value Units
SCF Done: -860.074803276 Eh
Zero-point correction 0.184434 Eh
Thermal correction to Energy 0.205639 Eh
Thermal correction to Enthalpy 0.206583 Eh
Thermal correction to Gibbs Free Energy 0.134293 Eh
Sum of electronic and zero-point Energies -859.890369 Eh
Sum of electronic and thermal Energies -859.869164 Eh
Sum of electronic and thermal Enthalpies -859.868220 Eh
Sum of electronic and thermal Free Energies -859.940510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 4.8261 -1.1627 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107

JOB |

Energies

Energy Value Units
SCF Done: -860.074803276 Eh

Energy Value Units
HF -860.0748033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 4.8261 -1.1626 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107

JOB |

Energies

Energy Value Units
SCF Done: -860.074803276 Eh

Energy Value Units
HF -860.0748033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 4.8261 -1.1626 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8987 -86.1664 -69.5575 15.2961 -15.7550 -4.7107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115080399 Eh

Energy Value Units
HF -860.1150804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5440 5.0797 -1.2500 5.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5292 -85.1326 -68.8430 14.8095 -15.1777 -4.6959

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