GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320255
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H15O4
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: -804.929670875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 7.1673 -4.7944 8.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7111 -95.5200 -80.6478 5.3895 4.7767 -8.0756

JOB |

Energies

Energy Value Units
SCF Done: -804.929670875 Eh
Zero-point correction 0.262121 Eh
Thermal correction to Energy 0.276631 Eh
Thermal correction to Enthalpy 0.277575 Eh
Thermal correction to Gibbs Free Energy 0.221278 Eh
Sum of electronic and zero-point Energies -804.667550 Eh
Sum of electronic and thermal Energies -804.653040 Eh
Sum of electronic and thermal Enthalpies -804.652096 Eh
Sum of electronic and thermal Free Energies -804.708393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 7.1673 -4.7944 8.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7111 -95.5200 -80.6479 5.3895 4.7768 -8.0756

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