GENERAL INFO

Title: TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320247
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: -11220.5071063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5354 -7.4778 0.7012 18.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7031 -193.4466 -208.4542 -0.2271 -9.3838 4.3541

JOB |

Energies

Energy Value Units
SCF Done: -11220.5071063 Eh
Zero-point correction 0.308476 Eh
Thermal correction to Energy 0.337224 Eh
Thermal correction to Enthalpy 0.338168 Eh
Thermal correction to Gibbs Free Energy 0.242951 Eh
Sum of electronic and zero-point Energies -11220.198631 Eh
Sum of electronic and thermal Energies -11220.169883 Eh
Sum of electronic and thermal Enthalpies -11220.168938 Eh
Sum of electronic and thermal Free Energies -11220.264155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5354 -7.4779 0.7012 18.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7031 -193.4466 -208.4543 -0.2271 -9.3838 4.3541

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