GENERAL INFO

Title: /Mechanism_Details/Alt_Pathways TS_Water_Dimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H14O5
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: -575.120178067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8573 9.2794 -3.0202 9.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2354 -66.6496 -59.6925 4.4187 -9.1348 -2.2441

JOB |

Energies

Energy Value Units
SCF Done: -575.120178067 Eh
Zero-point correction 0.198920 Eh
Thermal correction to Energy 0.211813 Eh
Thermal correction to Enthalpy 0.212757 Eh
Thermal correction to Gibbs Free Energy 0.159497 Eh
Sum of electronic and zero-point Energies -574.921258 Eh
Sum of electronic and thermal Energies -574.908365 Eh
Sum of electronic and thermal Enthalpies -574.907421 Eh
Sum of electronic and thermal Free Energies -574.960681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8573 9.2794 -3.0202 9.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2354 -66.6496 -59.6925 4.4187 -9.1348 -2.2441

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