GENERAL INFO

Title: /Indole_NBS TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228213
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C27H31BBrN2O4
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -4055.19551241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4794 3.4344 3.6997 9.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2815 -224.4932 -227.4702 -12.1725 3.1366 8.0286

JOB |

Energies

Energy Value Units
SCF Done: -4055.19551241 Eh
Zero-point correction 0.536773 Eh
Thermal correction to Energy 0.570381 Eh
Thermal correction to Enthalpy 0.571325 Eh
Thermal correction to Gibbs Free Energy 0.467812 Eh
Sum of electronic and zero-point Energies -4054.658740 Eh
Sum of electronic and thermal Energies -4054.625131 Eh
Sum of electronic and thermal Enthalpies -4054.624187 Eh
Sum of electronic and thermal Free Energies -4054.727700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4794 3.4344 3.6997 9.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2815 -224.4932 -227.4702 -12.1725 3.1366 8.0286

Report data Creative Commons License
This HTML file Creative Commons License