GENERAL INFO

Title: 000184837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 6 N 1 O 2 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: -1739.51408720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7512 0.0580 5.2088 6.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3862 -149.7185 -148.6533 11.1086 9.5515 -3.7963

JOB |

Energies

Energy Value Units
SCF Done: -1739.51405595 Eh
Zero-point correction 0.206502 Eh
Thermal correction to Energy 0.229133 Eh
Thermal correction to Enthalpy 0.230077 Eh
Thermal correction to Gibbs Free Energy 0.148698 Eh
Sum of electronic and zero-point Energies -1739.307554 Eh
Sum of electronic and thermal Energies -1739.284923 Eh
Sum of electronic and thermal Enthalpies -1739.283979 Eh
Sum of electronic and thermal Free Energies -1739.365358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1299 2.9511 -4.7646 6.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8698 -152.8648 -151.0766 -7.1996 -11.1508 -7.9204

Report data Creative Commons License
This HTML file Creative Commons License