GENERAL INFO

Title: /Indole_NBS TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228211
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C27H31BBrN2O4
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -4055.19026579 Eh
Zero-point correction 0.536918 Eh
Thermal correction to Energy 0.570674 Eh
Thermal correction to Enthalpy 0.571619 Eh
Thermal correction to Gibbs Free Energy 0.469330 Eh
Sum of electronic and zero-point Energies -4054.653348 Eh
Sum of electronic and thermal Energies -4054.619591 Eh
Sum of electronic and thermal Enthalpies -4054.618647 Eh
Sum of electronic and thermal Free Energies -4054.720936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4505 -1.5200 -0.4519 27.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.2329 -236.4895 -205.9345 -11.9799 -13.4629 7.9032

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