GENERAL INFO

Title: TS12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320290
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: -11220.5667795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9821 -1.7299 -3.9749 23.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2356 -204.0715 -182.2888 -2.0334 0.4194 7.3736

JOB |

Energies

Energy Value Units
SCF Done: -11220.5667795 Eh
Zero-point correction 0.310484 Eh
Thermal correction to Energy 0.338872 Eh
Thermal correction to Enthalpy 0.339816 Eh
Thermal correction to Gibbs Free Energy 0.247158 Eh
Sum of electronic and zero-point Energies -11220.256296 Eh
Sum of electronic and thermal Energies -11220.227908 Eh
Sum of electronic and thermal Enthalpies -11220.226964 Eh
Sum of electronic and thermal Free Energies -11220.319621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9821 -1.7298 -3.9749 23.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2355 -204.0715 -182.2888 -2.0333 0.4195 7.3735

Report data Creative Commons License
This HTML file Creative Commons License