GENERAL INFO

Title: 4__cl_indole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477506
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C10H10BCl2N
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: -1387.17470645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 3.8104 -0.0901 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8881 -96.8572 -99.2657 -0.8428 -0.7111 -0.9119

JOB |

Energies

Energy Value Units
SCF Done: -1387.17470645 Eh
Zero-point correction 0.183652 Eh
Thermal correction to Energy 0.196795 Eh
Thermal correction to Enthalpy 0.197739 Eh
Thermal correction to Gibbs Free Energy 0.142439 Eh
Sum of electronic and zero-point Energies -1386.991055 Eh
Sum of electronic and thermal Energies -1386.977911 Eh
Sum of electronic and thermal Enthalpies -1386.976967 Eh
Sum of electronic and thermal Free Energies -1387.032267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 3.8104 -0.0901 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8881 -96.8572 -99.2657 -0.8428 -0.7111 -0.9119

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