GENERAL INFO

Title: /Tetrahydrofuran TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28220
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -670.513277316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7981 -7.1314 1.9181 12.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9417 -93.4230 -80.4324 -9.5641 0.5072 8.7416

JOB |

Energies

Energy Value Units
SCF Done: -670.513277316 Eh
Zero-point correction 0.237925 Eh
Thermal correction to Energy 0.252435 Eh
Thermal correction to Enthalpy 0.253379 Eh
Thermal correction to Gibbs Free Energy 0.195466 Eh
Sum of electronic and zero-point Energies -670.275353 Eh
Sum of electronic and thermal Energies -670.260842 Eh
Sum of electronic and thermal Enthalpies -670.259898 Eh
Sum of electronic and thermal Free Energies -670.317812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7981 -7.1314 1.9181 12.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9416 -93.4230 -80.4324 -9.5641 0.5072 8.7416

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