GENERAL INFO

Title: P1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88109
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H9N
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -288.736668147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6228 -0.7117 3.0714 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3124 -39.9898 -37.0830 -0.3863 -0.4775 0.5631

JOB |

Energies

Energy Value Units
SCF Done: -288.736668147 Eh
Zero-point correction 0.138089 Eh
Thermal correction to Energy 0.144877 Eh
Thermal correction to Enthalpy 0.145821 Eh
Thermal correction to Gibbs Free Energy 0.107686 Eh
Sum of electronic and zero-point Energies -288.598579 Eh
Sum of electronic and thermal Energies -288.591791 Eh
Sum of electronic and thermal Enthalpies -288.590847 Eh
Sum of electronic and thermal Free Energies -288.628982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6228 -0.7117 3.0713 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3124 -39.9898 -37.0830 -0.3863 -0.4775 0.5631

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