GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499066
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: -630.588025094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 3.4688 -0.0058 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1170 -44.4511 -52.8929 -5.0944 1.1292 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -630.588025094 Eh
Zero-point correction 0.113508 Eh
Thermal correction to Energy 0.126865 Eh
Thermal correction to Enthalpy 0.127809 Eh
Thermal correction to Gibbs Free Energy 0.073384 Eh
Sum of electronic and zero-point Energies -630.474518 Eh
Sum of electronic and thermal Energies -630.461160 Eh
Sum of electronic and thermal Enthalpies -630.460216 Eh
Sum of electronic and thermal Free Energies -630.514641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 3.4688 -0.0058 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1170 -44.4512 -52.8929 -5.0944 1.1292 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -630.588025094 Eh

Energy Value Units
HF -630.5880251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 3.4688 -0.0058 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1170 -44.4511 -52.8929 -5.0945 1.1292 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -630.588025094 Eh

Energy Value Units
HF -630.5880251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 3.4688 -0.0058 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1170 -44.4511 -52.8929 -5.0945 1.1292 0.4369

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.625064495 Eh

Energy Value Units
HF -630.6250645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2907 3.4990 0.0087 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1289 -44.0433 -52.2926 -4.9084 1.0244 0.3968

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