GENERAL INFO

Title: IM10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320309
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H18Br4O5Sn
Calculation type: Geometry optimization Minimum
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: -11220.5530427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4164 1.1020 4.3325 22.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6141 -198.2223 -203.3039 -1.0877 20.9398 -5.5391

JOB |

Energies

Energy Value Units
SCF Done: -11220.5530427 Eh
Zero-point correction 0.311560 Eh
Thermal correction to Energy 0.340182 Eh
Thermal correction to Enthalpy 0.341126 Eh
Thermal correction to Gibbs Free Energy 0.249092 Eh
Sum of electronic and zero-point Energies -11220.241482 Eh
Sum of electronic and thermal Energies -11220.212861 Eh
Sum of electronic and thermal Enthalpies -11220.211916 Eh
Sum of electronic and thermal Free Energies -11220.303951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4164 1.1020 4.3324 22.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6142 -198.2223 -203.3039 -1.0876 20.9397 -5.5391

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