GENERAL INFO

Title: /Pyrrole IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228190
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: -3901.80515256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0205 2.8910 6.0699 21.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6061 -201.5851 -192.2944 14.7036 13.2206 -4.3275

JOB |

Energies

Energy Value Units
SCF Done: -3901.80515256 Eh
Zero-point correction 0.494158 Eh
Thermal correction to Energy 0.524996 Eh
Thermal correction to Enthalpy 0.525940 Eh
Thermal correction to Gibbs Free Energy 0.429277 Eh
Sum of electronic and zero-point Energies -3901.310994 Eh
Sum of electronic and thermal Energies -3901.280157 Eh
Sum of electronic and thermal Enthalpies -3901.279213 Eh
Sum of electronic and thermal Free Energies -3901.375876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.0205 2.8910 6.0699 21.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6061 -201.5851 -192.2944 14.7037 13.2206 -4.3275

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