GENERAL INFO

Title: /NitroBenzene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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 NitroBenzene
Eps= 34.809000
Eps(inf)= 2.421758

JOB |

Energies

Energy Value Units
SCF Done: -670.405000972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6262 -5.2898 1.5492 6.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3399 -84.6279 -85.8542 -7.4674 -0.1410 -0.2117

JOB |

Energies

Energy Value Units
SCF Done: -670.405000972 Eh
Zero-point correction 0.240283 Eh
Thermal correction to Energy 0.255789 Eh
Thermal correction to Enthalpy 0.256733 Eh
Thermal correction to Gibbs Free Energy 0.194895 Eh
Sum of electronic and zero-point Energies -670.164718 Eh
Sum of electronic and thermal Energies -670.149212 Eh
Sum of electronic and thermal Enthalpies -670.148267 Eh
Sum of electronic and thermal Free Energies -670.210106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6262 -5.2898 1.5492 6.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3399 -84.6279 -85.8542 -7.4674 -0.1410 -0.2117

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