GENERAL INFO

Title: IM18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320270
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H14Br4O4Sn
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: -11104.8653455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0462 4.1478 0.8926 12.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6219 -192.1093 -176.9672 5.5747 -6.7363 -8.0986

JOB |

Energies

Energy Value Units
SCF Done: -11104.8653455 Eh
Zero-point correction 0.258819 Eh
Thermal correction to Energy 0.283341 Eh
Thermal correction to Enthalpy 0.284285 Eh
Thermal correction to Gibbs Free Energy 0.198633 Eh
Sum of electronic and zero-point Energies -11104.606527 Eh
Sum of electronic and thermal Energies -11104.582005 Eh
Sum of electronic and thermal Enthalpies -11104.581061 Eh
Sum of electronic and thermal Free Energies -11104.666712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0462 4.1478 0.8926 12.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6220 -192.1093 -176.9672 5.5746 -6.7364 -8.0986

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