GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498679
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: -783.551698049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 1.2143 0.1728 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124

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Energies

Energy Value Units
SCF Done: -783.551698049 Eh
Zero-point correction 0.165455 Eh
Thermal correction to Energy 0.183252 Eh
Thermal correction to Enthalpy 0.184196 Eh
Thermal correction to Gibbs Free Energy 0.120369 Eh
Sum of electronic and zero-point Energies -783.386243 Eh
Sum of electronic and thermal Energies -783.368446 Eh
Sum of electronic and thermal Enthalpies -783.367502 Eh
Sum of electronic and thermal Free Energies -783.431329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 1.2143 0.1728 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124

JOB |

Energies

Energy Value Units
SCF Done: -783.551698049 Eh

Energy Value Units
HF -783.551698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 1.2143 0.1728 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124

JOB |

Energies

Energy Value Units
SCF Done: -783.551698049 Eh

Energy Value Units
HF -783.551698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 1.2143 0.1728 4.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.593976282 Eh

Energy Value Units
HF -783.5939763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2987 1.3199 0.2873 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4785 -64.2082 -57.4688 -8.4547 2.1031 -0.7006

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