GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495952
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.557201463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0033 0.4082 -0.6954 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906

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Energies

Energy Value Units
SCF Done: -936.557201463 Eh
Zero-point correction 0.209123 Eh
Thermal correction to Energy 0.232124 Eh
Thermal correction to Enthalpy 0.233068 Eh
Thermal correction to Gibbs Free Energy 0.156933 Eh
Sum of electronic and zero-point Energies -936.348078 Eh
Sum of electronic and thermal Energies -936.325077 Eh
Sum of electronic and thermal Enthalpies -936.324133 Eh
Sum of electronic and thermal Free Energies -936.400268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0033 0.4082 -0.6954 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906

JOB |

Energies

Energy Value Units
SCF Done: -936.557201463 Eh

Energy Value Units
HF -936.5572015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0033 0.4082 -0.6954 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906

JOB |

Energies

Energy Value Units
SCF Done: -936.557201463 Eh

Energy Value Units
HF -936.5572015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0033 0.4082 -0.6954 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601045915 Eh

Energy Value Units
HF -936.6010459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9424 0.6134 -0.4234 4.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5139 -68.6939 -85.3455 13.7442 2.9636 -12.8815

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