GENERAL INFO

Title: TS16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320286
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

Full point group
Full point group C1 NOp 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: -920.711319075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0865 -4.4984 -2.6356 6.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5184 -100.8477 -87.0318 -3.3454 11.1438 2.9626

JOB |

Energies

Energy Value Units
SCF Done: -920.711319075 Eh
Zero-point correction 0.319764 Eh
Thermal correction to Energy 0.337691 Eh
Thermal correction to Enthalpy 0.338635 Eh
Thermal correction to Gibbs Free Energy 0.273786 Eh
Sum of electronic and zero-point Energies -920.391555 Eh
Sum of electronic and thermal Energies -920.373628 Eh
Sum of electronic and thermal Enthalpies -920.372684 Eh
Sum of electronic and thermal Free Energies -920.437533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0865 -4.4984 -2.6356 6.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5184 -100.8477 -87.0318 -3.3454 11.1438 2.9626

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