GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496446
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: -860.075969967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2845 3.7122 1.1108 5.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217

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Energies

Energy Value Units
SCF Done: -860.075969967 Eh
Zero-point correction 0.185627 Eh
Thermal correction to Energy 0.206120 Eh
Thermal correction to Enthalpy 0.207064 Eh
Thermal correction to Gibbs Free Energy 0.136508 Eh
Sum of electronic and zero-point Energies -859.890343 Eh
Sum of electronic and thermal Energies -859.869850 Eh
Sum of electronic and thermal Enthalpies -859.868906 Eh
Sum of electronic and thermal Free Energies -859.939462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2845 3.7122 1.1108 5.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217

JOB |

Energies

Energy Value Units
SCF Done: -860.075969967 Eh

Energy Value Units
HF -860.07597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2845 3.7122 1.1108 5.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217

JOB |

Energies

Energy Value Units
SCF Done: -860.075969967 Eh

Energy Value Units
HF -860.07597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2845 3.7122 1.1108 5.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.116613051 Eh

Energy Value Units
HF -860.1166131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5825 3.6508 0.9457 5.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5111 -69.3695 -57.0187 -10.5511 -0.7383 3.3125

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