GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499117
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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

JOB |

Energies

Energy Value Units
SCF Done: -630.588129895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 2.9133 0.2328 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0728 -49.3466 -48.3927 -5.0395 -7.2923 6.2649

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Energies

Energy Value Units
SCF Done: -630.588129895 Eh
Zero-point correction 0.113532 Eh
Thermal correction to Energy 0.126927 Eh
Thermal correction to Enthalpy 0.127871 Eh
Thermal correction to Gibbs Free Energy 0.073330 Eh
Sum of electronic and zero-point Energies -630.474598 Eh
Sum of electronic and thermal Energies -630.461203 Eh
Sum of electronic and thermal Enthalpies -630.460259 Eh
Sum of electronic and thermal Free Energies -630.514800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 2.9133 0.2328 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0728 -49.3466 -48.3927 -5.0395 -7.2923 6.2649

JOB |

Energies

Energy Value Units
SCF Done: -630.588129895 Eh

Energy Value Units
HF -630.5881299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 2.9133 0.2328 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0728 -49.3467 -48.3927 -5.0395 -7.2923 6.2649

JOB |

Energies

Energy Value Units
SCF Done: -630.588129895 Eh

Energy Value Units
HF -630.5881299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 2.9133 0.2328 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0728 -49.3467 -48.3927 -5.0395 -7.2923 6.2649

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.625094121 Eh

Energy Value Units
HF -630.6250941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 2.9401 0.1314 2.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0581 -48.6233 -48.0734 -4.8661 -6.7719 5.9268

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