GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499062
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: -630.588738082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 3.0550 1.3580 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031

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Energies

Energy Value Units
SCF Done: -630.588738082 Eh
Zero-point correction 0.113653 Eh
Thermal correction to Energy 0.127004 Eh
Thermal correction to Enthalpy 0.127948 Eh
Thermal correction to Gibbs Free Energy 0.073679 Eh
Sum of electronic and zero-point Energies -630.475085 Eh
Sum of electronic and thermal Energies -630.461734 Eh
Sum of electronic and thermal Enthalpies -630.460790 Eh
Sum of electronic and thermal Free Energies -630.515060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 3.0550 1.3580 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031

JOB |

Energies

Energy Value Units
SCF Done: -630.588738082 Eh

Energy Value Units
HF -630.5887381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 3.0550 1.3580 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031

JOB |

Energies

Energy Value Units
SCF Done: -630.588738082 Eh

Energy Value Units
HF -630.5887381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 3.0550 1.3580 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7326 -47.3627 -45.4394 -0.2093 5.0538 -3.0031

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.625829883 Eh

Energy Value Units
HF -630.6258299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 3.0952 1.2360 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2421 -46.8033 -45.2169 -0.0761 4.7350 -2.8129

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