GENERAL INFO

Title: IM16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320272
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: -11220.5823463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8894 -1.2368 -3.4238 22.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8012 -202.8841 -184.8663 -0.1891 6.2290 -13.2664

JOB |

Energies

Energy Value Units
SCF Done: -11220.5823463 Eh
Zero-point correction 0.310710 Eh
Thermal correction to Energy 0.339558 Eh
Thermal correction to Enthalpy 0.340502 Eh
Thermal correction to Gibbs Free Energy 0.247990 Eh
Sum of electronic and zero-point Energies -11220.271636 Eh
Sum of electronic and thermal Energies -11220.242789 Eh
Sum of electronic and thermal Enthalpies -11220.241845 Eh
Sum of electronic and thermal Free Energies -11220.334356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8894 -1.2368 -3.4238 22.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8012 -202.8842 -184.8663 -0.1891 6.2289 -13.2664

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