GENERAL INFO

Title: TSC13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67153
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C26H27Cl2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1927.14083125 Eh
Zero-point correction 0.449593 Eh
Thermal correction to Energy 0.477836 Eh
Thermal correction to Enthalpy 0.478780 Eh
Thermal correction to Gibbs Free Energy 0.387451 Eh
Sum of electronic and zero-point Energies -1926.691238 Eh
Sum of electronic and thermal Energies -1926.662995 Eh
Sum of electronic and thermal Enthalpies -1926.662051 Eh
Sum of electronic and thermal Free Energies -1926.753380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3471 5.1880 -3.6873 8.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3087 -147.0666 -150.9830 -2.9235 13.0971 -12.2056

JOB |

Energies

Energy Value Units
SCF Done: -1927.14083125 Eh
Zero-point correction 0.449593 Eh
Thermal correction to Energy 0.477836 Eh
Thermal correction to Enthalpy 0.478780 Eh
Thermal correction to Gibbs Free Energy 0.387451 Eh
Sum of electronic and zero-point Energies -1926.691238 Eh
Sum of electronic and thermal Energies -1926.662995 Eh
Sum of electronic and thermal Enthalpies -1926.662051 Eh
Sum of electronic and thermal Free Energies -1926.753380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3471 5.1880 -3.6873 8.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3088 -147.0666 -150.9830 -2.9236 13.0971 -12.2056

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