GENERAL INFO

Title: TS11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320291
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: -11220.5419705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.4190 -4.0435 0.7282 27.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0118 -197.2369 -205.6291 3.0582 0.4739 2.6284

JOB |

Energies

Energy Value Units
SCF Done: -11220.5419705 Eh
Zero-point correction 0.305962 Eh
Thermal correction to Energy 0.334902 Eh
Thermal correction to Enthalpy 0.335847 Eh
Thermal correction to Gibbs Free Energy 0.240204 Eh
Sum of electronic and zero-point Energies -11220.236008 Eh
Sum of electronic and thermal Energies -11220.207068 Eh
Sum of electronic and thermal Enthalpies -11220.206124 Eh
Sum of electronic and thermal Free Energies -11220.301766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.4190 -4.0435 0.7282 27.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0117 -197.2369 -205.6290 3.0582 0.4739 2.6284

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