GENERAL INFO

Title: 81__f_indenoPy_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477643
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H9BF2N
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -741.903543306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9555 1.1691 0.1825 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2725 -61.8000 -89.4297 11.0684 -0.5160 -0.3242

JOB |

Energies

Energy Value Units
SCF Done: -741.903543306 Eh
Zero-point correction 0.191314 Eh
Thermal correction to Energy 0.203297 Eh
Thermal correction to Enthalpy 0.204241 Eh
Thermal correction to Gibbs Free Energy 0.151722 Eh
Sum of electronic and zero-point Energies -741.712229 Eh
Sum of electronic and thermal Energies -741.700246 Eh
Sum of electronic and thermal Enthalpies -741.699302 Eh
Sum of electronic and thermal Free Energies -741.751821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9555 1.1691 0.1825 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2725 -61.8000 -89.4297 11.0684 -0.5160 -0.3242

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