GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7898
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 10 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: 1 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: -327.265679161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 41.0241 -26.9599 49.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8352 311.1219 112.6451 13.4941 -13.2609 -234.4704

JOB |

Energies

Energy Value Units
SCF Done: -327.265679161 Eh
Zero-point correction 0.157887 Eh
Thermal correction to Energy 0.165309 Eh
Thermal correction to Enthalpy 0.166253 Eh
Thermal correction to Gibbs Free Energy 0.125675 Eh
Sum of electronic and zero-point Energies -327.107793 Eh
Sum of electronic and thermal Energies -327.100371 Eh
Sum of electronic and thermal Enthalpies -327.099426 Eh
Sum of electronic and thermal Free Energies -327.140004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 41.0241 -26.9599 49.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8353 311.1219 112.6452 13.4941 -13.2609 -234.4705

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