GENERAL INFO

Title: TOL_pyrrolidinone3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C6H11NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -365.308626735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6157 -0.5055 1.5704 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9009 -45.3376 -49.0820 -3.7302 -3.1054 2.0623

JOB |

Energies

Energy Value Units
SCF Done: -365.308626735 Eh
Zero-point correction 0.167372 Eh
Thermal correction to Energy 0.175556 Eh
Thermal correction to Enthalpy 0.176501 Eh
Thermal correction to Gibbs Free Energy 0.134168 Eh
Sum of electronic and zero-point Energies -365.141255 Eh
Sum of electronic and thermal Energies -365.133070 Eh
Sum of electronic and thermal Enthalpies -365.132126 Eh
Sum of electronic and thermal Free Energies -365.174459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6157 -0.5055 1.5704 4.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9009 -45.3376 -49.0820 -3.7302 -3.1054 2.0623

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