GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1a 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23607
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C7H7NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -475.921462222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1882 1.0064 0.0216 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3293 -50.9798 -58.6954 2.6378 0.3883 2.3363

JOB |

Energies

Energy Value Units
SCF Done: -475.921462222 Eh
Zero-point correction 0.133232 Eh
Thermal correction to Energy 0.141305 Eh
Thermal correction to Enthalpy 0.142249 Eh
Thermal correction to Gibbs Free Energy 0.100074 Eh
Sum of electronic and zero-point Energies -475.788230 Eh
Sum of electronic and thermal Energies -475.780157 Eh
Sum of electronic and thermal Enthalpies -475.779213 Eh
Sum of electronic and thermal Free Energies -475.821388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1882 1.0064 0.0216 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3293 -50.9798 -58.6954 2.6378 0.3883 2.3363

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