GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495936
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: -936.559274965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1738 -6.7384 -1.3073 10.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -65.4241 -96.5128 -2.2499 14.7405 -5.1417

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Energies

Energy Value Units
SCF Done: -936.559274965 Eh
Zero-point correction 0.209826 Eh
Thermal correction to Energy 0.233191 Eh
Thermal correction to Enthalpy 0.234135 Eh
Thermal correction to Gibbs Free Energy 0.158359 Eh
Sum of electronic and zero-point Energies -936.349449 Eh
Sum of electronic and thermal Energies -936.326084 Eh
Sum of electronic and thermal Enthalpies -936.325139 Eh
Sum of electronic and thermal Free Energies -936.400916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1738 -6.7384 -1.3073 10.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -65.4241 -96.5128 -2.2499 14.7405 -5.1417

JOB |

Energies

Energy Value Units
SCF Done: -936.559274965 Eh

Energy Value Units
HF -936.559275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1738 -6.7384 -1.3073 10.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -65.4240 -96.5128 -2.2499 14.7405 -5.1417

JOB |

Energies

Energy Value Units
SCF Done: -936.559274965 Eh

Energy Value Units
HF -936.559275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1738 -6.7384 -1.3073 10.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -65.4240 -96.5128 -2.2499 14.7405 -5.1417

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.603257464 Eh

Energy Value Units
HF -936.6032575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0526 -6.7002 -1.4354 10.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1652 -65.0304 -94.8734 -2.3788 14.1023 -4.9516

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