GENERAL INFO

Title: 4__cl_indole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477618
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: -1387.55630511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0216 2.4418 0.2636 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5855 -74.4744 -90.2258 -1.0331 1.4978 5.3848

JOB |

Energies

Energy Value Units
SCF Done: -1387.55630511 Eh
Zero-point correction 0.198174 Eh
Thermal correction to Energy 0.211084 Eh
Thermal correction to Enthalpy 0.212028 Eh
Thermal correction to Gibbs Free Energy 0.158042 Eh
Sum of electronic and zero-point Energies -1387.358131 Eh
Sum of electronic and thermal Energies -1387.345222 Eh
Sum of electronic and thermal Enthalpies -1387.344277 Eh
Sum of electronic and thermal Free Energies -1387.398263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0216 2.4418 0.2636 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5855 -74.4744 -90.2258 -1.0331 1.4978 5.3848

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