GENERAL INFO

Title: TSHTDMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192747
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C3H9NO
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: -249.493904735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6544 -0.0000 1.5441 6.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0082 -29.7861 -32.1389 0.0000 3.9220 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -249.493904735 Eh
Zero-point correction 0.120416 Eh
Thermal correction to Energy 0.129202 Eh
Thermal correction to Enthalpy 0.130384 Eh
Thermal correction to Gibbs Free Energy 0.085686 Eh
Sum of electronic and zero-point Energies -249.373488 Eh
Sum of electronic and thermal Energies -249.364703 Eh
Sum of electronic and thermal Enthalpies -249.363521 Eh
Sum of electronic and thermal Free Energies -249.408219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6544 -0.0000 1.5441 6.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0082 -29.7861 -32.1389 -0.0000 3.9220 -0.0000

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