GENERAL INFO

Title: /NTA/DFT_OptFreq Compound 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500801
Program: Gaussian 16 ES64L-G16RevC.02
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C7F15O4S
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: -2464.12999812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1187 -3.4888 -11.8694 19.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1795 -169.3097 -207.2349 9.0862 45.9161 -5.6629

JOB |

Energies

Energy Value Units
SCF Done: -2464.12999812 Eh
Zero-point correction 0.102675 Eh
Thermal correction to Energy 0.128157 Eh
Thermal correction to Enthalpy 0.129101 Eh
Thermal correction to Gibbs Free Energy 0.043163 Eh
Sum of electronic and zero-point Energies -2464.027323 Eh
Sum of electronic and thermal Energies -2464.001841 Eh
Sum of electronic and thermal Enthalpies -2464.000897 Eh
Sum of electronic and thermal Free Energies -2464.086835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1187 -3.4888 -11.8694 19.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1795 -169.3097 -207.2349 9.0862 45.9161 -5.6629

Report data Creative Commons License
This HTML file Creative Commons License