GENERAL INFO

Title: /Mechanism_Details/Alt_Pathways TS_tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C9H20O4
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -655.922351075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9813 -7.0844 0.2475 8.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9290 -93.0767 -80.8099 9.8995 3.0558 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -655.922351075 Eh
Zero-point correction 0.285907 Eh
Thermal correction to Energy 0.301875 Eh
Thermal correction to Enthalpy 0.302820 Eh
Thermal correction to Gibbs Free Energy 0.243727 Eh
Sum of electronic and zero-point Energies -655.636444 Eh
Sum of electronic and thermal Energies -655.620476 Eh
Sum of electronic and thermal Enthalpies -655.619532 Eh
Sum of electronic and thermal Free Energies -655.678624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9813 -7.0844 0.2475 8.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9290 -93.0767 -80.8099 9.8995 3.0558 -0.5873

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