GENERAL INFO

Title: P4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88101
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: -708.403544299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 0.2029 0.1512 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2759 -86.8007 -77.5112 0.9972 -2.9388 3.0253

JOB |

Energies

Energy Value Units
SCF Done: -708.403544299 Eh
Zero-point correction 0.235369 Eh
Thermal correction to Energy 0.249508 Eh
Thermal correction to Enthalpy 0.250452 Eh
Thermal correction to Gibbs Free Energy 0.193559 Eh
Sum of electronic and zero-point Energies -708.168175 Eh
Sum of electronic and thermal Energies -708.154036 Eh
Sum of electronic and thermal Enthalpies -708.153092 Eh
Sum of electronic and thermal Free Energies -708.209985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7718 0.2029 0.1512 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2759 -86.8007 -77.5112 0.9972 -2.9388 3.0253

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