GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.108637375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5553 -1.9819 -0.3521 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660

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Energies

Energy Value Units
SCF Done: -707.108637375 Eh
Zero-point correction 0.135964 Eh
Thermal correction to Energy 0.151751 Eh
Thermal correction to Enthalpy 0.152695 Eh
Thermal correction to Gibbs Free Energy 0.092704 Eh
Sum of electronic and zero-point Energies -706.972673 Eh
Sum of electronic and thermal Energies -706.956886 Eh
Sum of electronic and thermal Enthalpies -706.955942 Eh
Sum of electronic and thermal Free Energies -707.015933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5553 -1.9819 -0.3521 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660

JOB |

Energies

Energy Value Units
SCF Done: -707.108637375 Eh

Energy Value Units
HF -707.1086374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5553 -1.9819 -0.3521 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660

JOB |

Energies

Energy Value Units
SCF Done: -707.108637375 Eh

Energy Value Units
HF -707.1086374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5553 -1.9819 -0.3521 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3712 -51.2181 -61.5580 3.6705 0.3172 -8.4660

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.144810592 Eh

Energy Value Units
HF -707.1448106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4648 -1.7811 -0.2627 10.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0583 -50.7947 -60.7086 3.5637 0.3219 -8.0928

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