GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499121
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: -630.587596080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 2.3711 1.9903 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942

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Energies

Energy Value Units
SCF Done: -630.587596080 Eh
Zero-point correction 0.113336 Eh
Thermal correction to Energy 0.126848 Eh
Thermal correction to Enthalpy 0.127792 Eh
Thermal correction to Gibbs Free Energy 0.072857 Eh
Sum of electronic and zero-point Energies -630.474260 Eh
Sum of electronic and thermal Energies -630.460748 Eh
Sum of electronic and thermal Enthalpies -630.459804 Eh
Sum of electronic and thermal Free Energies -630.514739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 2.3711 1.9903 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5853 -49.2762 -51.0567 -7.8655 0.4581 5.0942

JOB |

Energies

Energy Value Units
SCF Done: -630.587596080 Eh

Energy Value Units
HF -630.5875961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 2.3711 1.9903 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942

JOB |

Energies

Energy Value Units
SCF Done: -630.587596080 Eh

Energy Value Units
HF -630.5875961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1841 2.3711 1.9903 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.624600798 Eh

Energy Value Units
HF -630.6246008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.4379 1.7462 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8105 -48.5310 -50.6028 -7.5151 0.4707 4.7786

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