GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495492
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: -707.107058472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 5.3467 4.4588 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917

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Energies

Energy Value Units
SCF Done: -707.107058472 Eh
Zero-point correction 0.135160 Eh
Thermal correction to Energy 0.151409 Eh
Thermal correction to Enthalpy 0.152353 Eh
Thermal correction to Gibbs Free Energy 0.090711 Eh
Sum of electronic and zero-point Energies -706.971898 Eh
Sum of electronic and thermal Energies -706.955650 Eh
Sum of electronic and thermal Enthalpies -706.954705 Eh
Sum of electronic and thermal Free Energies -707.016348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 5.3467 4.4588 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917

JOB |

Energies

Energy Value Units
SCF Done: -707.107058472 Eh

Energy Value Units
HF -707.1070585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 5.3467 4.4588 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917

JOB |

Energies

Energy Value Units
SCF Done: -707.107058472 Eh

Energy Value Units
HF -707.1070585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5987 5.3467 4.4588 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8484 -53.2015 -56.4152 -2.5314 6.8807 -2.5917

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143485024 Eh

Energy Value Units
HF -707.143485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5322 5.4214 4.2240 7.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9764 -52.8621 -55.9178 -2.4132 6.5783 -2.5672

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