GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500802
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8F15O5S
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: -2577.44112728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8668 -8.8377 -18.0469 24.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2295 -196.2802 -249.8471 26.5023 57.3252 -31.9838

JOB |

Energies

Energy Value Units
SCF Done: -2577.44112728 Eh
Zero-point correction 0.112118 Eh
Thermal correction to Energy 0.139578 Eh
Thermal correction to Enthalpy 0.140522 Eh
Thermal correction to Gibbs Free Energy 0.050989 Eh
Sum of electronic and zero-point Energies -2577.329009 Eh
Sum of electronic and thermal Energies -2577.301549 Eh
Sum of electronic and thermal Enthalpies -2577.300605 Eh
Sum of electronic and thermal Free Energies -2577.390138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8668 -8.8377 -18.0469 24.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2295 -196.2802 -249.8471 26.5022 57.3252 -31.9838

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