GENERAL INFO

Title: IM9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320257
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: -11220.5654387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8011 -3.3352 0.9712 8.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4189 -203.0074 -204.1188 12.7699 -0.8764 6.7797

JOB |

Energies

Energy Value Units
SCF Done: -11220.5654387 Eh
Zero-point correction 0.314198 Eh
Thermal correction to Energy 0.342197 Eh
Thermal correction to Enthalpy 0.343141 Eh
Thermal correction to Gibbs Free Energy 0.248648 Eh
Sum of electronic and zero-point Energies -11220.251241 Eh
Sum of electronic and thermal Energies -11220.223242 Eh
Sum of electronic and thermal Enthalpies -11220.222298 Eh
Sum of electronic and thermal Free Energies -11220.316791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8011 -3.3352 0.9712 8.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4189 -203.0074 -204.1187 12.7699 -0.8764 6.7797

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