GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1j 1j
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23472
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C6H5NO2
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: -436.615062001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6261 0.0000 0.0000 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9958 -45.6655 -51.8260 0.0000 0.0000 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -436.615062001 Eh
Zero-point correction 0.104805 Eh
Thermal correction to Energy 0.111567 Eh
Thermal correction to Enthalpy 0.112511 Eh
Thermal correction to Gibbs Free Energy 0.072615 Eh
Sum of electronic and zero-point Energies -436.510257 Eh
Sum of electronic and thermal Energies -436.503495 Eh
Sum of electronic and thermal Enthalpies -436.502551 Eh
Sum of electronic and thermal Free Energies -436.542447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6261 0.0000 0.0000 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9958 -45.6655 -51.8260 0.0000 0.0000 0.0013

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