GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496514
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.030249373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 0.6970 1.9001 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946

JOB |

Energies

Energy Value Units
SCF Done: -860.030249373 Eh
Zero-point correction 0.191233 Eh
Thermal correction to Energy 0.210641 Eh
Thermal correction to Enthalpy 0.211585 Eh
Thermal correction to Gibbs Free Energy 0.144506 Eh
Sum of electronic and zero-point Energies -859.839016 Eh
Sum of electronic and thermal Energies -859.819609 Eh
Sum of electronic and thermal Enthalpies -859.818665 Eh
Sum of electronic and thermal Free Energies -859.885743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 0.6970 1.9001 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946

JOB |

Energies

Energy Value Units
SCF Done: -860.030249373 Eh

Energy Value Units
HF -860.0302494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 0.6970 1.9001 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946

JOB |

Energies

Energy Value Units
SCF Done: -860.030249373 Eh

Energy Value Units
HF -860.0302494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 0.6970 1.9001 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0209 -82.4508 -57.4113 -0.4675 -1.5698 9.2946

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.075090862 Eh

Energy Value Units
HF -860.0750909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2464 0.9397 1.7370 1.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9946 -81.0885 -57.2180 -0.3159 -1.3629 8.8830

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