GENERAL INFO

Title: /NitroBenzene TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28276
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: -670.495284669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 2.1907 4.6634 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7061 -81.2627 -78.2067 -5.8231 2.7213 -7.9498

JOB |

Energies

Energy Value Units
SCF Done: -670.495284669 Eh
Zero-point correction 0.243301 Eh
Thermal correction to Energy 0.257034 Eh
Thermal correction to Enthalpy 0.257978 Eh
Thermal correction to Gibbs Free Energy 0.202597 Eh
Sum of electronic and zero-point Energies -670.251984 Eh
Sum of electronic and thermal Energies -670.238251 Eh
Sum of electronic and thermal Enthalpies -670.237307 Eh
Sum of electronic and thermal Free Energies -670.292688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 2.1907 4.6634 6.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7061 -81.2627 -78.2068 -5.8231 2.7213 -7.9498

Report data Creative Commons License
This HTML file Creative Commons License