GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495484
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: -707.106852322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.5821 -0.7584 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209

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Energies

Energy Value Units
SCF Done: -707.106852322 Eh
Zero-point correction 0.134914 Eh
Thermal correction to Energy 0.151278 Eh
Thermal correction to Enthalpy 0.152222 Eh
Thermal correction to Gibbs Free Energy 0.090418 Eh
Sum of electronic and zero-point Energies -706.971939 Eh
Sum of electronic and thermal Energies -706.955575 Eh
Sum of electronic and thermal Enthalpies -706.954630 Eh
Sum of electronic and thermal Free Energies -707.016434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.5821 -0.7584 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209

JOB |

Energies

Energy Value Units
SCF Done: -707.106852322 Eh

Energy Value Units
HF -707.1068523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.5821 -0.7584 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209

JOB |

Energies

Energy Value Units
SCF Done: -707.106852322 Eh

Energy Value Units
HF -707.1068523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.5821 -0.7584 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143211492 Eh

Energy Value Units
HF -707.1432115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.6636 -0.7545 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0087 -54.5979 -57.2393 0.0219 -0.0074 10.5100

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