GENERAL INFO

Title: P4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88102
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H13NO2
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: -708.410782705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6302 -0.5714 0.3717 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9637 -90.0418 -86.0259 3.2292 -7.5362 5.1897

JOB |

Energies

Energy Value Units
SCF Done: -708.410782705 Eh
Zero-point correction 0.235634 Eh
Thermal correction to Energy 0.249607 Eh
Thermal correction to Enthalpy 0.250551 Eh
Thermal correction to Gibbs Free Energy 0.193667 Eh
Sum of electronic and zero-point Energies -708.175149 Eh
Sum of electronic and thermal Energies -708.161176 Eh
Sum of electronic and thermal Enthalpies -708.160232 Eh
Sum of electronic and thermal Free Energies -708.217116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6302 -0.5714 0.3717 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9637 -90.0418 -86.0259 3.2292 -7.5362 5.1897

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