GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495490
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

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Energies

Energy Value Units
SCF Done: -707.107606419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5960 -5.6919 0.9946 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778

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Energies

Energy Value Units
SCF Done: -707.107606419 Eh
Zero-point correction 0.135562 Eh
Thermal correction to Energy 0.151630 Eh
Thermal correction to Enthalpy 0.152574 Eh
Thermal correction to Gibbs Free Energy 0.091954 Eh
Sum of electronic and zero-point Energies -706.972045 Eh
Sum of electronic and thermal Energies -706.955976 Eh
Sum of electronic and thermal Enthalpies -706.955032 Eh
Sum of electronic and thermal Free Energies -707.015653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5960 -5.6919 0.9946 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778

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Energies

Energy Value Units
SCF Done: -707.107606419 Eh

Energy Value Units
HF -707.1076064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5960 -5.6919 0.9946 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778

JOB |

Energies

Energy Value Units
SCF Done: -707.107606419 Eh

Energy Value Units
HF -707.1076064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5960 -5.6919 0.9946 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143831223 Eh

Energy Value Units
HF -707.1438312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6882 -5.7068 0.7949 6.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8068 -56.9755 -47.8519 8.8357 0.9906 2.4454

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