GENERAL INFO

Title: /Pyrrole TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228186
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: -3901.71280862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4098 -8.9397 -5.0348 16.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6391 -201.4003 -200.8927 28.6329 7.9942 -6.7430

JOB |

Energies

Energy Value Units
SCF Done: -3901.71280862 Eh
Zero-point correction 0.489493 Eh
Thermal correction to Energy 0.520345 Eh
Thermal correction to Enthalpy 0.521289 Eh
Thermal correction to Gibbs Free Energy 0.426702 Eh
Sum of electronic and zero-point Energies -3901.223316 Eh
Sum of electronic and thermal Energies -3901.192464 Eh
Sum of electronic and thermal Enthalpies -3901.191520 Eh
Sum of electronic and thermal Free Energies -3901.286106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4098 -8.9397 -5.0348 16.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6391 -201.4002 -200.8927 28.6330 7.9942 -6.7430

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