GENERAL INFO

Title: 4__cl_indole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477728
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H11BCl2N
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: -1387.89811288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5252 2.5729 3.6795 11.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3846 -103.2819 -111.7204 -1.6051 -9.8530 5.1945

JOB |

Energies

Energy Value Units
SCF Done: -1387.89811288 Eh
Zero-point correction 0.192056 Eh
Thermal correction to Energy 0.205502 Eh
Thermal correction to Enthalpy 0.206446 Eh
Thermal correction to Gibbs Free Energy 0.151299 Eh
Sum of electronic and zero-point Energies -1387.706057 Eh
Sum of electronic and thermal Energies -1387.692611 Eh
Sum of electronic and thermal Enthalpies -1387.691667 Eh
Sum of electronic and thermal Free Energies -1387.746814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5252 2.5729 3.6795 11.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3846 -103.2819 -111.7204 -1.6051 -9.8530 5.1945

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