GENERAL INFO

Title: TS6_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320248
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H18Br4O5Sn
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: 0 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: -11220.5486339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2227 16.4463 6.2813 22.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1078 -137.9553 -206.8401 5.7648 -8.9501 15.2601

JOB |

Energies

Energy Value Units
SCF Done: -11220.5486339 Eh
Zero-point correction 0.310468 Eh
Thermal correction to Energy 0.338968 Eh
Thermal correction to Enthalpy 0.339912 Eh
Thermal correction to Gibbs Free Energy 0.245506 Eh
Sum of electronic and zero-point Energies -11220.238166 Eh
Sum of electronic and thermal Energies -11220.209666 Eh
Sum of electronic and thermal Enthalpies -11220.208722 Eh
Sum of electronic and thermal Free Energies -11220.303127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2226 16.4463 6.2813 22.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1077 -137.9553 -206.8401 5.7648 -8.9501 15.2600

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