GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498615
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.549731198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7726 2.3646 1.2099 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886

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Energies

Energy Value Units
SCF Done: -783.549731198 Eh
Zero-point correction 0.163483 Eh
Thermal correction to Energy 0.182124 Eh
Thermal correction to Enthalpy 0.183068 Eh
Thermal correction to Gibbs Free Energy 0.115999 Eh
Sum of electronic and zero-point Energies -783.386248 Eh
Sum of electronic and thermal Energies -783.367607 Eh
Sum of electronic and thermal Enthalpies -783.366663 Eh
Sum of electronic and thermal Free Energies -783.433732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7726 2.3646 1.2099 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886

JOB |

Energies

Energy Value Units
SCF Done: -783.549731198 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7726 2.3646 1.2099 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886

JOB |

Energies

Energy Value Units
SCF Done: -783.549731198 Eh

Energy Value Units
HF -783.5497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7726 2.3646 1.2099 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592686641 Eh

Energy Value Units
HF -783.5926866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7174 2.3651 0.9936 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9169 -60.4929 -56.1553 6.2584 -3.8453 3.1795

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