GENERAL INFO

Title: 4__cl_indole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477840
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H12BCl2N
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: -1388.34045534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6251 3.5323 2.4791 14.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6287 -90.2893 -99.7601 -3.5128 -3.7183 8.9947

JOB |

Energies

Energy Value Units
SCF Done: -1388.34045534 Eh
Zero-point correction 0.205550 Eh
Thermal correction to Energy 0.218492 Eh
Thermal correction to Enthalpy 0.219436 Eh
Thermal correction to Gibbs Free Energy 0.164626 Eh
Sum of electronic and zero-point Energies -1388.134905 Eh
Sum of electronic and thermal Energies -1388.121963 Eh
Sum of electronic and thermal Enthalpies -1388.121019 Eh
Sum of electronic and thermal Free Energies -1388.175829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6251 3.5323 2.4791 14.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6287 -90.2893 -99.7601 -3.5128 -3.7183 8.9947

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