GENERAL INFO

Title: TS10_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320292
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: -11220.5379425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8530 -5.1304 0.6948 21.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9676 -190.2592 -206.3274 -46.2057 12.1472 -2.1913

JOB |

Energies

Energy Value Units
SCF Done: -11220.5379425 Eh
Zero-point correction 0.310037 Eh
Thermal correction to Energy 0.338927 Eh
Thermal correction to Enthalpy 0.339872 Eh
Thermal correction to Gibbs Free Energy 0.245026 Eh
Sum of electronic and zero-point Energies -11220.227905 Eh
Sum of electronic and thermal Energies -11220.199015 Eh
Sum of electronic and thermal Enthalpies -11220.198071 Eh
Sum of electronic and thermal Free Energies -11220.292917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8530 -5.1304 0.6948 21.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9675 -190.2591 -206.3274 -46.2057 12.1472 -2.1913

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