GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500800
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C6F13O4S
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.27447455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.4357 1.2654 -11.6761 32.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.8254 -151.6271 -190.0077 -10.7028 67.3431 -0.4167

JOB |

Energies

Energy Value Units
SCF Done: -2226.27447455 Eh
Zero-point correction 0.090657 Eh
Thermal correction to Energy 0.113268 Eh
Thermal correction to Enthalpy 0.114212 Eh
Thermal correction to Gibbs Free Energy 0.035042 Eh
Sum of electronic and zero-point Energies -2226.183818 Eh
Sum of electronic and thermal Energies -2226.161206 Eh
Sum of electronic and thermal Enthalpies -2226.160262 Eh
Sum of electronic and thermal Free Energies -2226.239433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.4357 1.2653 -11.6761 32.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.8254 -151.6271 -190.0077 -10.7027 67.3431 -0.4167

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