GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496464
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: -860.029990087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 3.0234 2.1252 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469

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Energies

Energy Value Units
SCF Done: -860.029990087 Eh
Zero-point correction 0.190453 Eh
Thermal correction to Energy 0.210187 Eh
Thermal correction to Enthalpy 0.211131 Eh
Thermal correction to Gibbs Free Energy 0.142435 Eh
Sum of electronic and zero-point Energies -859.839537 Eh
Sum of electronic and thermal Energies -859.819803 Eh
Sum of electronic and thermal Enthalpies -859.818859 Eh
Sum of electronic and thermal Free Energies -859.887555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 3.0234 2.1252 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469

JOB |

Energies

Energy Value Units
SCF Done: -860.029990087 Eh

Energy Value Units
HF -860.0299901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 3.0234 2.1252 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469

JOB |

Energies

Energy Value Units
SCF Done: -860.029990087 Eh

Energy Value Units
HF -860.0299901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9139 3.0234 2.1252 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.074299270 Eh

Energy Value Units
HF -860.0742993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0295 3.0376 1.9209 4.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9305 -71.4141 -60.9117 6.5509 3.5299 9.3443

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