GENERAL INFO

Title: /Mechanism_Details/Alt_Pathways TS_Water_Mono
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H12O4
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: -498.666521093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4334 7.0639 -1.3551 7.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7014 -57.9691 -53.4357 9.7902 -3.8458 -4.0715

JOB |

Energies

Energy Value Units
SCF Done: -498.666521093 Eh
Zero-point correction 0.171904 Eh
Thermal correction to Energy 0.182673 Eh
Thermal correction to Enthalpy 0.183617 Eh
Thermal correction to Gibbs Free Energy 0.135656 Eh
Sum of electronic and zero-point Energies -498.494617 Eh
Sum of electronic and thermal Energies -498.483849 Eh
Sum of electronic and thermal Enthalpies -498.482904 Eh
Sum of electronic and thermal Free Energies -498.530865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4334 7.0639 -1.3551 7.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7014 -57.9691 -53.4357 9.7902 -3.8458 -4.0715

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