GENERAL INFO

Title: TS7_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320246
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: -11220.5077811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1730 14.4478 2.0247 18.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2361 -181.7967 -210.7624 16.3944 0.0229 4.2145

JOB |

Energies

Energy Value Units
SCF Done: -11220.5077811 Eh
Zero-point correction 0.308475 Eh
Thermal correction to Energy 0.337173 Eh
Thermal correction to Enthalpy 0.338117 Eh
Thermal correction to Gibbs Free Energy 0.244099 Eh
Sum of electronic and zero-point Energies -11220.199306 Eh
Sum of electronic and thermal Energies -11220.170608 Eh
Sum of electronic and thermal Enthalpies -11220.169664 Eh
Sum of electronic and thermal Free Energies -11220.263683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1730 14.4478 2.0247 18.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2361 -181.7967 -210.7623 16.3944 0.0229 4.2145

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