GENERAL INFO

Title: 81__f_indenoPy_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477865
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H10BF2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -742.660738583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3511 5.5087 0.1038 13.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9218 -87.7402 -97.3121 19.0565 -0.0072 0.4842

JOB |

Energies

Energy Value Units
SCF Done: -742.660738583 Eh
Zero-point correction 0.198927 Eh
Thermal correction to Energy 0.210963 Eh
Thermal correction to Enthalpy 0.211908 Eh
Thermal correction to Gibbs Free Energy 0.160437 Eh
Sum of electronic and zero-point Energies -742.461811 Eh
Sum of electronic and thermal Energies -742.449775 Eh
Sum of electronic and thermal Enthalpies -742.448831 Eh
Sum of electronic and thermal Free Energies -742.500302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3511 5.5087 0.1038 13.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9218 -87.7402 -97.3121 19.0565 -0.0072 0.4842

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