GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495900
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

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Energies

Energy Value Units
SCF Done: -936.557971014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3391 -1.2968 -0.2352 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7687 -54.8615 -85.0877 -8.6551 -11.0109 -5.2000

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Energies

Energy Value Units
SCF Done: -936.557971014 Eh
Zero-point correction 0.209949 Eh
Thermal correction to Energy 0.233564 Eh
Thermal correction to Enthalpy 0.234508 Eh
Thermal correction to Gibbs Free Energy 0.156920 Eh
Sum of electronic and zero-point Energies -936.348022 Eh
Sum of electronic and thermal Energies -936.324407 Eh
Sum of electronic and thermal Enthalpies -936.323463 Eh
Sum of electronic and thermal Free Energies -936.401051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3391 -1.2968 -0.2352 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7687 -54.8615 -85.0877 -8.6551 -11.0109 -5.2000

JOB |

Energies

Energy Value Units
SCF Done: -936.557971014 Eh

Energy Value Units
HF -936.557971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3391 -1.2968 -0.2352 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7687 -54.8615 -85.0876 -8.6551 -11.0109 -5.2000

JOB |

Energies

Energy Value Units
SCF Done: -936.557971014 Eh

Energy Value Units
HF -936.557971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3391 -1.2968 -0.2352 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7687 -54.8615 -85.0876 -8.6551 -11.0109 -5.2000

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601703654 Eh

Energy Value Units
HF -936.6017037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4273 -1.3182 -0.1095 5.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9397 -54.4840 -83.9672 -8.4144 -10.5790 -4.9805

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