GENERAL INFO

Title: /Pyrrole IM1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228191
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C23H29BBrN2O4
Calculation type: Geometry optimization Minimum
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: -3901.71784788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3381 -2.0703 -2.1513 11.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8875 -208.6836 -204.2404 -35.6222 -4.2196 -8.5438

JOB |

Energies

Energy Value Units
SCF Done: -3901.71784788 Eh
Zero-point correction 0.489630 Eh
Thermal correction to Energy 0.521265 Eh
Thermal correction to Enthalpy 0.522209 Eh
Thermal correction to Gibbs Free Energy 0.423208 Eh
Sum of electronic and zero-point Energies -3901.228218 Eh
Sum of electronic and thermal Energies -3901.196583 Eh
Sum of electronic and thermal Enthalpies -3901.195639 Eh
Sum of electronic and thermal Free Energies -3901.294640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3381 -2.0703 -2.1513 11.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8875 -208.6836 -204.2404 -35.6222 -4.2196 -8.5438

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