GENERAL INFO

Title: 000018134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 17 N 1 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2910.32376333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4924 -0.5563 -3.0977 5.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9857 -214.3612 -211.0953 -2.5925 -10.1507 6.4121

JOB |

Energies

Energy Value Units
SCF Done: -2910.32378005 Eh
Zero-point correction 0.217491 Eh
Thermal correction to Energy 0.255487 Eh
Thermal correction to Enthalpy 0.256431 Eh
Thermal correction to Gibbs Free Energy 0.142574 Eh
Sum of electronic and zero-point Energies -2910.106289 Eh
Sum of electronic and thermal Energies -2910.068293 Eh
Sum of electronic and thermal Enthalpies -2910.067349 Eh
Sum of electronic and thermal Free Energies -2910.181206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6072 -0.2777 2.9636 5.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7717 -216.0029 -209.6206 -2.8909 10.1004 4.6527

Report data Creative Commons License
This HTML file Creative Commons License