GENERAL INFO

Title: /Toluene Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28213
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -670.400490765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3121 -4.4752 1.3653 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5877 -85.2053 -85.5680 -6.6520 -0.1286 0.3419

JOB |

Energies

Energy Value Units
SCF Done: -670.400490765 Eh
Zero-point correction 0.240965 Eh
Thermal correction to Energy 0.256355 Eh
Thermal correction to Enthalpy 0.257299 Eh
Thermal correction to Gibbs Free Energy 0.195544 Eh
Sum of electronic and zero-point Energies -670.159526 Eh
Sum of electronic and thermal Energies -670.144136 Eh
Sum of electronic and thermal Enthalpies -670.143192 Eh
Sum of electronic and thermal Free Energies -670.204947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3121 -4.4752 1.3653 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5876 -85.2053 -85.5680 -6.6520 -0.1286 0.3419

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