GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7896
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: -326.791011346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5363 -1.2552 0.7545 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6442 -51.9888 -49.5313 0.3332 2.5829 2.4221

JOB |

Energies

Energy Value Units
SCF Done: -326.791011346 Eh
Zero-point correction 0.142336 Eh
Thermal correction to Energy 0.148878 Eh
Thermal correction to Enthalpy 0.149822 Eh
Thermal correction to Gibbs Free Energy 0.111783 Eh
Sum of electronic and zero-point Energies -326.648675 Eh
Sum of electronic and thermal Energies -326.642134 Eh
Sum of electronic and thermal Enthalpies -326.641189 Eh
Sum of electronic and thermal Free Energies -326.679228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5363 -1.2552 0.7545 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6442 -51.9888 -49.5313 0.3332 2.5829 2.4221

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