GENERAL INFO

Title: /NitroBenzene TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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: -670.516806337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7510 -7.4758 1.7564 12.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0793 -97.0308 -77.6092 -9.7760 -0.6949 7.2108

JOB |

Energies

Energy Value Units
SCF Done: -670.516806337 Eh
Zero-point correction 0.237463 Eh
Thermal correction to Energy 0.252144 Eh
Thermal correction to Enthalpy 0.253088 Eh
Thermal correction to Gibbs Free Energy 0.194560 Eh
Sum of electronic and zero-point Energies -670.279344 Eh
Sum of electronic and thermal Energies -670.264662 Eh
Sum of electronic and thermal Enthalpies -670.263718 Eh
Sum of electronic and thermal Free Energies -670.322246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7510 -7.4758 1.7564 12.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0793 -97.0308 -77.6092 -9.7760 -0.6949 7.2108

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