GENERAL INFO

Title: /1_iodo_2_6_diphenylbenzene 1_iodo_2_6_diphenylbenzene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501264
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David
Formula: C18H13I
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -704.996681168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -1.2419 -0.0631 1.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6759 -122.5040 -119.6439 5.6717 -3.0231 5.2044

JOB |

Energies

Energy Value Units
SCF Done: -704.996681167 Eh
Zero-point correction 0.252583 Eh
Thermal correction to Energy 0.279764 Eh
Thermal correction to Enthalpy 0.281041 Eh
Thermal correction to Gibbs Free Energy 0.183080 Eh
Sum of electronic and zero-point Energies -704.744098 Eh
Sum of electronic and thermal Energies -704.716917 Eh
Sum of electronic and thermal Enthalpies -704.715640 Eh
Sum of electronic and thermal Free Energies -704.813601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -1.2419 -0.0631 1.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6759 -122.5040 -119.6439 5.6717 -3.0231 5.2044

Report data Creative Commons License
This HTML file Creative Commons License