GENERAL INFO

Title: /Pyrrole IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228192
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C19H25BNO2
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: -968.197804106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2681 2.4452 2.5912 13.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3549 -151.9865 -144.2910 -11.5537 -9.9896 -2.1938

JOB |

Energies

Energy Value Units
SCF Done: -968.197804106 Eh
Zero-point correction 0.406307 Eh
Thermal correction to Energy 0.428774 Eh
Thermal correction to Enthalpy 0.429718 Eh
Thermal correction to Gibbs Free Energy 0.354746 Eh
Sum of electronic and zero-point Energies -967.791498 Eh
Sum of electronic and thermal Energies -967.769030 Eh
Sum of electronic and thermal Enthalpies -967.768086 Eh
Sum of electronic and thermal Free Energies -967.843059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2681 2.4452 2.5912 13.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3549 -151.9865 -144.2910 -11.5537 -9.9896 -2.1938

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