GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496522
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: -860.031892957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 1.6449 0.4065 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219

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Energies

Energy Value Units
SCF Done: -860.031892957 Eh
Zero-point correction 0.190885 Eh
Thermal correction to Energy 0.210307 Eh
Thermal correction to Enthalpy 0.211251 Eh
Thermal correction to Gibbs Free Energy 0.143835 Eh
Sum of electronic and zero-point Energies -859.841008 Eh
Sum of electronic and thermal Energies -859.821586 Eh
Sum of electronic and thermal Enthalpies -859.820642 Eh
Sum of electronic and thermal Free Energies -859.888058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 1.6449 0.4065 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219

JOB |

Energies

Energy Value Units
SCF Done: -860.031892957 Eh

Energy Value Units
HF -860.031893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 1.6449 0.4065 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219

JOB |

Energies

Energy Value Units
SCF Done: -860.031892957 Eh

Energy Value Units
HF -860.031893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 1.6449 0.4065 1.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8754 -81.0907 -52.3097 9.6757 3.4842 10.1219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076448171 Eh

Energy Value Units
HF -860.0764482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 1.8170 0.3019 2.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0100 -79.7037 -52.2705 9.3496 3.3681 9.5587

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