GENERAL INFO

Title: DCM_pyrrolidinone3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28916
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -365.312604545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3405 -0.5345 1.8176 5.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1801 -44.8839 -48.8903 -4.5452 -3.8919 2.3100

JOB |

Energies

Energy Value Units
SCF Done: -365.312604545 Eh
Zero-point correction 0.167079 Eh
Thermal correction to Energy 0.175287 Eh
Thermal correction to Enthalpy 0.176232 Eh
Thermal correction to Gibbs Free Energy 0.133733 Eh
Sum of electronic and zero-point Energies -365.145525 Eh
Sum of electronic and thermal Energies -365.137317 Eh
Sum of electronic and thermal Enthalpies -365.136373 Eh
Sum of electronic and thermal Free Energies -365.178872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3405 -0.5345 1.8176 5.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1801 -44.8839 -48.8903 -4.5452 -3.8919 2.3100

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