GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495966
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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: -554.106472275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 3.8660 -1.2174 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679

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Energies

Energy Value Units
SCF Done: -554.106472275 Eh
Zero-point correction 0.088257 Eh
Thermal correction to Energy 0.099124 Eh
Thermal correction to Enthalpy 0.100068 Eh
Thermal correction to Gibbs Free Energy 0.051373 Eh
Sum of electronic and zero-point Energies -554.018215 Eh
Sum of electronic and thermal Energies -554.007349 Eh
Sum of electronic and thermal Enthalpies -554.006405 Eh
Sum of electronic and thermal Free Energies -554.055099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 3.8660 -1.2174 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9151 -46.5911 -42.9760 -0.1925 0.9770 -4.3679

JOB |

Energies

Energy Value Units
SCF Done: -554.106472275 Eh

Energy Value Units
HF -554.1064723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 3.8660 -1.2174 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679

JOB |

Energies

Energy Value Units
SCF Done: -554.106472275 Eh

Energy Value Units
HF -554.1064723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 3.8660 -1.2174 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.140451112 Eh

Energy Value Units
HF -554.1404511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 3.8834 -1.1523 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5601 -45.6628 -42.6294 -0.1468 0.8973 -4.2840

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