GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320294
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H19O5
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -920.678373173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5654 -0.5914 1.2950 13.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9116 -98.7045 -95.6531 -13.0125 -7.4534 9.5939

JOB |

Energies

Energy Value Units
SCF Done: -920.678373173 Eh
Zero-point correction 0.314645 Eh
Thermal correction to Energy 0.334440 Eh
Thermal correction to Enthalpy 0.335384 Eh
Thermal correction to Gibbs Free Energy 0.265290 Eh
Sum of electronic and zero-point Energies -920.363728 Eh
Sum of electronic and thermal Energies -920.343933 Eh
Sum of electronic and thermal Enthalpies -920.342989 Eh
Sum of electronic and thermal Free Energies -920.413083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5654 -0.5915 1.2950 13.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9116 -98.7044 -95.6530 -13.0125 -7.4534 9.5939

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