GENERAL INFO

Title: TS11-12DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C10H16N2O2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -650.245134773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4277 1.2403 1.6236 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1247 -89.2078 -86.0151 -2.3506 2.8969 4.1272

JOB |

Energies

Energy Value Units
SCF Done: -650.245134773 Eh
Zero-point correction 0.249883 Eh
Thermal correction to Energy 0.271368 Eh
Thermal correction to Enthalpy 0.272550 Eh
Thermal correction to Gibbs Free Energy 0.196340 Eh
Sum of electronic and zero-point Energies -649.995252 Eh
Sum of electronic and thermal Energies -649.973767 Eh
Sum of electronic and thermal Enthalpies -649.972585 Eh
Sum of electronic and thermal Free Energies -650.048795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4277 1.2403 1.6236 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1247 -89.2078 -86.0151 -2.3506 2.8969 4.1272

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