GENERAL INFO

Title: IM21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320303
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

JOB |

Energies

Energy Value Units
SCF Done: -11104.8769655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4896 4.5560 1.9977 11.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1713 -183.0766 -177.7849 -4.7786 -2.6962 -8.2609

JOB |

Energies

Energy Value Units
SCF Done: -11104.8769655 Eh
Zero-point correction 0.258594 Eh
Thermal correction to Energy 0.283071 Eh
Thermal correction to Enthalpy 0.284015 Eh
Thermal correction to Gibbs Free Energy 0.199003 Eh
Sum of electronic and zero-point Energies -11104.618371 Eh
Sum of electronic and thermal Energies -11104.593895 Eh
Sum of electronic and thermal Enthalpies -11104.592951 Eh
Sum of electronic and thermal Free Energies -11104.677963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4896 4.5561 1.9977 11.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1714 -183.0766 -177.7849 -4.7786 -2.6962 -8.2609

Report data Creative Commons License
This HTML file Creative Commons License