GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500850
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8F15O6S
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: -2652.69700971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1684 -18.0010 -8.7115 27.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0318 -258.8221 -213.2776 65.6055 36.6659 -20.1704

JOB |

Energies

Energy Value Units
SCF Done: -2652.69700971 Eh
Zero-point correction 0.116460 Eh
Thermal correction to Energy 0.144889 Eh
Thermal correction to Enthalpy 0.145833 Eh
Thermal correction to Gibbs Free Energy 0.052716 Eh
Sum of electronic and zero-point Energies -2652.580550 Eh
Sum of electronic and thermal Energies -2652.552121 Eh
Sum of electronic and thermal Enthalpies -2652.551177 Eh
Sum of electronic and thermal Free Energies -2652.644294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1684 -18.0010 -8.7115 27.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0318 -258.8221 -213.2776 65.6055 36.6659 -20.1704

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