GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500798
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C6HF12O5S
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: -2202.26795969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.9414 -10.7584 -10.7612 33.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.6966 -179.4515 -196.3112 68.7596 60.1033 -24.2130

JOB |

Energies

Energy Value Units
SCF Done: -2202.26795969 Eh
Zero-point correction 0.103717 Eh
Thermal correction to Energy 0.126473 Eh
Thermal correction to Enthalpy 0.127417 Eh
Thermal correction to Gibbs Free Energy 0.047755 Eh
Sum of electronic and zero-point Energies -2202.164243 Eh
Sum of electronic and thermal Energies -2202.141487 Eh
Sum of electronic and thermal Enthalpies -2202.140543 Eh
Sum of electronic and thermal Free Energies -2202.220204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.9414 -10.7584 -10.7612 33.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.6967 -179.4515 -196.3112 68.7596 60.1033 -24.2129

Report data Creative Commons License
This HTML file Creative Commons License