GENERAL INFO

Title: TS5_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320250
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: -920.704663752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3718 5.5454 -0.3990 10.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0330 -76.1667 -101.7227 -18.1509 -11.2267 1.4025

JOB |

Energies

Energy Value Units
SCF Done: -920.704663752 Eh
Zero-point correction 0.318640 Eh
Thermal correction to Energy 0.337126 Eh
Thermal correction to Enthalpy 0.338070 Eh
Thermal correction to Gibbs Free Energy 0.272552 Eh
Sum of electronic and zero-point Energies -920.386024 Eh
Sum of electronic and thermal Energies -920.367538 Eh
Sum of electronic and thermal Enthalpies -920.366594 Eh
Sum of electronic and thermal Free Energies -920.432111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3718 5.5454 -0.3990 10.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0329 -76.1667 -101.7227 -18.1508 -11.2267 1.4025

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