GENERAL INFO

Title: C6F5I
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4760
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6F5I
Calculation type: Single point Minimum
Method(s): RMP2-Full
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.06576595 Eh
Zero-point correction 0.049167 Eh
Thermal correction to Energy 0.059615 Eh
Thermal correction to Enthalpy 0.060559 Eh
Thermal correction to Gibbs Free Energy 0.011357 Eh
Sum of electronic and zero-point Energies -1020.983704 Eh
Sum of electronic and thermal Energies -1020.973255 Eh
Sum of electronic and thermal Enthalpies -1020.972311 Eh
Sum of electronic and thermal Free Energies -1021.021513 Eh

alpha-alpha T2 = 0.8410658313e-01 E2 = -0.2809620229e+00
alpha-beta T2 = 0.4062718144e+00 E2 = -0.1405180750e+01
beta-beta T2 = 0.8410658313e-01 E2 = -0.2809620229e+00
ANorm 0.1774533731e+01
E2 -0.1967104796e+01
EUMP2 -0.10210328707464e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 -0.0000 -0.0000 1.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9663 -94.8149 -84.2643 -0.0000 -0.0001 0.0000

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