GENERAL INFO

Title: /NitroMethane TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28270
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 NitroMethane
Eps= 36.562000
Eps(inf)= 1.909095

JOB |

Energies

Energy Value Units
SCF Done: -670.515087336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6810 -7.5168 1.9649 12.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7551 -95.2999 -79.0346 -10.0772 -0.5206 8.3312

JOB |

Energies

Energy Value Units
SCF Done: -670.515087336 Eh
Zero-point correction 0.237440 Eh
Thermal correction to Energy 0.252119 Eh
Thermal correction to Enthalpy 0.253063 Eh
Thermal correction to Gibbs Free Energy 0.194498 Eh
Sum of electronic and zero-point Energies -670.277647 Eh
Sum of electronic and thermal Energies -670.262968 Eh
Sum of electronic and thermal Enthalpies -670.262024 Eh
Sum of electronic and thermal Free Energies -670.320590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6810 -7.5168 1.9649 12.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7551 -95.2999 -79.0346 -10.0772 -0.5206 8.3312

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