GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH2/Restart
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7897
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 9 N 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -326.791015444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 -1.2441 0.7956 2.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7014 -51.9023 -49.5153 0.3392 2.7878 2.5089

JOB |

Energies

Energy Value Units
SCF Done: -326.791015444 Eh
Zero-point correction 0.142426 Eh
Thermal correction to Energy 0.149845 Eh
Thermal correction to Enthalpy 0.150789 Eh
Thermal correction to Gibbs Free Energy 0.109802 Eh
Sum of electronic and zero-point Energies -326.648590 Eh
Sum of electronic and thermal Energies -326.641171 Eh
Sum of electronic and thermal Enthalpies -326.640227 Eh
Sum of electronic and thermal Free Energies -326.681214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 -1.2441 0.7956 2.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7014 -51.9023 -49.5153 0.3391 2.7878 2.5089

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