GENERAL INFO

Title: TS20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320280
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: -804.998858198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3214 0.1592 0.9755 1.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9105 -70.8437 -89.8299 -9.5974 -5.4320 -1.8810

JOB |

Energies

Energy Value Units
SCF Done: -804.998858198 Eh
Zero-point correction 0.264228 Eh
Thermal correction to Energy 0.278652 Eh
Thermal correction to Enthalpy 0.279597 Eh
Thermal correction to Gibbs Free Energy 0.223355 Eh
Sum of electronic and zero-point Energies -804.734631 Eh
Sum of electronic and thermal Energies -804.720206 Eh
Sum of electronic and thermal Enthalpies -804.719262 Eh
Sum of electronic and thermal Free Energies -804.775503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3214 0.1592 0.9755 1.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9105 -70.8437 -89.8299 -9.5974 -5.4320 -1.8810

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