GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495824
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: -936.559015523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0798 0.9561 -0.6575 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9204 -75.9346 -89.7496 -0.6552 -1.7645 -7.7129

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Energies

Energy Value Units
SCF Done: -936.559015523 Eh
Zero-point correction 0.209417 Eh
Thermal correction to Energy 0.233347 Eh
Thermal correction to Enthalpy 0.234291 Eh
Thermal correction to Gibbs Free Energy 0.156127 Eh
Sum of electronic and zero-point Energies -936.349598 Eh
Sum of electronic and thermal Energies -936.325669 Eh
Sum of electronic and thermal Enthalpies -936.324725 Eh
Sum of electronic and thermal Free Energies -936.402888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0798 0.9561 -0.6575 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9204 -75.9345 -89.7496 -0.6552 -1.7645 -7.7129

JOB |

Energies

Energy Value Units
SCF Done: -936.559015523 Eh

Energy Value Units
HF -936.5590155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0798 0.9561 -0.6575 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9204 -75.9346 -89.7496 -0.6552 -1.7644 -7.7129

JOB |

Energies

Energy Value Units
SCF Done: -936.559015523 Eh

Energy Value Units
HF -936.5590155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0798 0.9561 -0.6575 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9204 -75.9346 -89.7496 -0.6552 -1.7644 -7.7129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602829672 Eh

Energy Value Units
HF -936.6028297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9780 1.1641 -0.5195 5.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6454 -75.2902 -88.5665 -0.3714 -1.7709 -7.4478

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