GENERAL INFO

Title: /Chloroform Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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: 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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -670.502576216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 -2.9809 -0.6556 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6701 -88.3378 -76.5058 -6.6325 3.1062 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -670.502576216 Eh
Zero-point correction 0.244477 Eh
Thermal correction to Energy 0.258523 Eh
Thermal correction to Enthalpy 0.259467 Eh
Thermal correction to Gibbs Free Energy 0.203254 Eh
Sum of electronic and zero-point Energies -670.258099 Eh
Sum of electronic and thermal Energies -670.244053 Eh
Sum of electronic and thermal Enthalpies -670.243109 Eh
Sum of electronic and thermal Free Energies -670.299322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 -2.9809 -0.6556 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6701 -88.3378 -76.5058 -6.6326 3.1062 -1.5724

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