GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498683
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: -783.549975804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 2.4553 -1.0894 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873

JOB |

Energies

Energy Value Units
SCF Done: -783.549975804 Eh
Zero-point correction 0.163930 Eh
Thermal correction to Energy 0.182532 Eh
Thermal correction to Enthalpy 0.183477 Eh
Thermal correction to Gibbs Free Energy 0.116143 Eh
Sum of electronic and zero-point Energies -783.386046 Eh
Sum of electronic and thermal Energies -783.367443 Eh
Sum of electronic and thermal Enthalpies -783.366499 Eh
Sum of electronic and thermal Free Energies -783.433833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 2.4553 -1.0894 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873

JOB |

Energies

Energy Value Units
SCF Done: -783.549975804 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 2.4553 -1.0894 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873

JOB |

Energies

Energy Value Units
SCF Done: -783.549975804 Eh

Energy Value Units
HF -783.5499758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 2.4553 -1.0894 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592544221 Eh

Energy Value Units
HF -783.5925442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3028 2.5256 -1.0993 2.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7018 -57.2333 -57.9026 -0.5580 2.5002 4.5212

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