GENERAL INFO

Title: IM19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320269
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: -11104.8477391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9701 3.9641 -0.3606 24.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7047 -183.4897 -175.3516 -0.5794 -3.9591 14.1003

JOB |

Energies

Energy Value Units
SCF Done: -11104.8477391 Eh
Zero-point correction 0.256501 Eh
Thermal correction to Energy 0.281706 Eh
Thermal correction to Enthalpy 0.282650 Eh
Thermal correction to Gibbs Free Energy 0.196613 Eh
Sum of electronic and zero-point Energies -11104.591238 Eh
Sum of electronic and thermal Energies -11104.566033 Eh
Sum of electronic and thermal Enthalpies -11104.565089 Eh
Sum of electronic and thermal Free Energies -11104.651126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9701 3.9640 -0.3606 24.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7046 -183.4896 -175.3516 -0.5795 -3.9592 14.1003

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