GENERAL INFO

Title: /Pyrrole TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228188
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C23H29BBrN2O4
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: -3901.71482168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 -1.0928 -0.6028 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9895 -210.2411 -208.4046 -23.5147 -9.0380 -12.6619

JOB |

Energies

Energy Value Units
SCF Done: -3901.71482168 Eh
Zero-point correction 0.489122 Eh
Thermal correction to Energy 0.520003 Eh
Thermal correction to Enthalpy 0.520947 Eh
Thermal correction to Gibbs Free Energy 0.424294 Eh
Sum of electronic and zero-point Energies -3901.225700 Eh
Sum of electronic and thermal Energies -3901.194818 Eh
Sum of electronic and thermal Enthalpies -3901.193874 Eh
Sum of electronic and thermal Free Energies -3901.290527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 -1.0928 -0.6028 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9895 -210.2411 -208.4046 -23.5147 -9.0380 -12.6618

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