GENERAL INFO

Title: 81__f_indenoPy_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477977
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H10BF2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -742.632692289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4177 4.0841 -0.9133 9.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0575 -84.9560 -97.6888 12.8658 0.3241 4.9967

JOB |

Energies

Energy Value Units
SCF Done: -742.632692289 Eh
Zero-point correction 0.193180 Eh
Thermal correction to Energy 0.205011 Eh
Thermal correction to Enthalpy 0.205955 Eh
Thermal correction to Gibbs Free Energy 0.154854 Eh
Sum of electronic and zero-point Energies -742.439512 Eh
Sum of electronic and thermal Energies -742.427681 Eh
Sum of electronic and thermal Enthalpies -742.426737 Eh
Sum of electronic and thermal Free Energies -742.477839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4177 4.0841 -0.9133 9.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0575 -84.9560 -97.6888 12.8658 0.3241 4.9967

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