GENERAL INFO

Title: /Racemization/BnNH3 BnNH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8407
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 7 H 10 N 1
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: 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: -327.364025657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 41.2000 -26.7739 49.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2808 313.9056 111.0345 10.6221 -11.6577 -233.4341

JOB |

Energies

Energy Value Units
SCF Done: -327.364025657 Eh
Zero-point correction 0.162872 Eh
Thermal correction to Energy 0.169965 Eh
Thermal correction to Enthalpy 0.170909 Eh
Thermal correction to Gibbs Free Energy 0.131254 Eh
Sum of electronic and zero-point Energies -327.201154 Eh
Sum of electronic and thermal Energies -327.194061 Eh
Sum of electronic and thermal Enthalpies -327.193117 Eh
Sum of electronic and thermal Free Energies -327.232772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 41.2000 -26.7739 49.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2808 313.9056 111.0345 10.6221 -11.6577 -233.4341

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