GENERAL INFO

Title: TS10-11DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192753
Program: Gaussian 09 ES64L-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: -650.251323185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 -7.8136 0.0080 7.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2268 -85.3479 -85.6008 18.0105 4.5383 4.2455

JOB |

Energies

Energy Value Units
SCF Done: -650.251323185 Eh
Zero-point correction 0.250114 Eh
Thermal correction to Energy 0.271468 Eh
Thermal correction to Enthalpy 0.272650 Eh
Thermal correction to Gibbs Free Energy 0.197306 Eh
Sum of electronic and zero-point Energies -650.001209 Eh
Sum of electronic and thermal Energies -649.979855 Eh
Sum of electronic and thermal Enthalpies -649.978673 Eh
Sum of electronic and thermal Free Energies -650.054017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5139 -7.8136 0.0080 7.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2268 -85.3479 -85.6008 18.0105 4.5383 4.2455

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