GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495946
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: -936.558624136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 8.3984 6.4407 11.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010

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Energies

Energy Value Units
SCF Done: -936.558624136 Eh
Zero-point correction 0.209045 Eh
Thermal correction to Energy 0.233042 Eh
Thermal correction to Enthalpy 0.233986 Eh
Thermal correction to Gibbs Free Energy 0.155096 Eh
Sum of electronic and zero-point Energies -936.349579 Eh
Sum of electronic and thermal Energies -936.325582 Eh
Sum of electronic and thermal Enthalpies -936.324638 Eh
Sum of electronic and thermal Free Energies -936.403528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 8.3984 6.4407 11.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010

JOB |

Energies

Energy Value Units
SCF Done: -936.558624136 Eh

Energy Value Units
HF -936.5586241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 8.3984 6.4407 11.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010

JOB |

Energies

Energy Value Units
SCF Done: -936.558624136 Eh

Energy Value Units
HF -936.5586241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 8.3984 6.4407 11.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602640011 Eh

Energy Value Units
HF -936.60264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4556 8.3266 6.1047 11.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8295 -69.7804 -71.5337 -11.4531 -4.3907 -1.4102

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