GENERAL INFO

Title: /2_butanol TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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 2-Butanol
Eps= 15.944000
Eps(inf)= 1.953845

JOB |

Energies

Energy Value Units
SCF Done: -670.497639823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0431 2.5509 5.2936 6.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6199 -81.9253 -77.3994 -4.3468 2.2918 -7.9080

JOB |

Energies

Energy Value Units
SCF Done: -670.497639823 Eh
Zero-point correction 0.243056 Eh
Thermal correction to Energy 0.256876 Eh
Thermal correction to Enthalpy 0.257820 Eh
Thermal correction to Gibbs Free Energy 0.202194 Eh
Sum of electronic and zero-point Energies -670.254584 Eh
Sum of electronic and thermal Energies -670.240764 Eh
Sum of electronic and thermal Enthalpies -670.239819 Eh
Sum of electronic and thermal Free Energies -670.295446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0431 2.5509 5.2936 6.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6199 -81.9253 -77.3994 -4.3468 2.2918 -7.9080

Report data Creative Commons License
This HTML file Creative Commons License