GENERAL INFO

Title: /Pyrrole IM2A_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228189
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: -3901.77368156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.2862 -2.0308 0.8139 30.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6144 -225.0904 -203.0863 6.8362 6.9606 -20.3691

JOB |

Energies

Energy Value Units
SCF Done: -3901.77368156 Eh
Zero-point correction 0.493141 Eh
Thermal correction to Energy 0.524822 Eh
Thermal correction to Enthalpy 0.525766 Eh
Thermal correction to Gibbs Free Energy 0.427035 Eh
Sum of electronic and zero-point Energies -3901.280540 Eh
Sum of electronic and thermal Energies -3901.248860 Eh
Sum of electronic and thermal Enthalpies -3901.247916 Eh
Sum of electronic and thermal Free Energies -3901.346646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.2862 -2.0308 0.8139 30.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6144 -225.0905 -203.0863 6.8362 6.9606 -20.3691

Report data Creative Commons License
This HTML file Creative Commons License