GENERAL INFO

Title: /Dibutylether TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28387
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 DiButylEther
Eps= 3.047300
Eps(inf)= 1.957761

JOB |

Energies

Energy Value Units
SCF Done: -670.486345459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3307 2.1726 3.6752 6.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1792 -81.8734 -77.4074 -5.0329 2.3090 -7.3384

JOB |

Energies

Energy Value Units
SCF Done: -670.486345459 Eh
Zero-point correction 0.243374 Eh
Thermal correction to Energy 0.257277 Eh
Thermal correction to Enthalpy 0.258221 Eh
Thermal correction to Gibbs Free Energy 0.202042 Eh
Sum of electronic and zero-point Energies -670.242971 Eh
Sum of electronic and thermal Energies -670.229068 Eh
Sum of electronic and thermal Enthalpies -670.228124 Eh
Sum of electronic and thermal Free Energies -670.284304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3307 2.1726 3.6752 6.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1792 -81.8734 -77.4074 -5.0329 2.3090 -7.3384

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