GENERAL INFO

Title: /Pyrrole TS1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228187
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: -3901.69737488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0477 2.6380 2.7483 5.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5799 -215.2137 -197.7176 -15.0733 -3.3331 6.6573

JOB |

Energies

Energy Value Units
SCF Done: -3901.69737488 Eh
Zero-point correction 0.488654 Eh
Thermal correction to Energy 0.519899 Eh
Thermal correction to Enthalpy 0.520843 Eh
Thermal correction to Gibbs Free Energy 0.423414 Eh
Sum of electronic and zero-point Energies -3901.208721 Eh
Sum of electronic and thermal Energies -3901.177476 Eh
Sum of electronic and thermal Enthalpies -3901.176532 Eh
Sum of electronic and thermal Free Energies -3901.273961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0477 2.6380 2.7483 5.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5799 -215.2137 -197.7176 -15.0733 -3.3330 6.6573

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