GENERAL INFO

Title: E6N-goldless
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88165
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H9NO2
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: -477.353069498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5848 -2.4637 1.8136 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3195 -56.6328 -52.2633 -5.2218 3.9735 4.0899

JOB |

Energies

Energy Value Units
SCF Done: -477.353069498 Eh
Zero-point correction 0.156966 Eh
Thermal correction to Energy 0.164939 Eh
Thermal correction to Enthalpy 0.165883 Eh
Thermal correction to Gibbs Free Energy 0.124445 Eh
Sum of electronic and zero-point Energies -477.196103 Eh
Sum of electronic and thermal Energies -477.188131 Eh
Sum of electronic and thermal Enthalpies -477.187187 Eh
Sum of electronic and thermal Free Energies -477.228624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5848 -2.4637 1.8137 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3195 -56.6328 -52.2633 -5.2218 3.9735 4.0899

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