GENERAL INFO

Title: 000180794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 6 N 2 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: -2330.44993625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9761 3.9965 1.1209 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4713 -178.3446 -176.9791 -47.4070 5.2394 1.5257

JOB |

Energies

Energy Value Units
SCF Done: -2330.44991207 Eh
Zero-point correction 0.227320 Eh
Thermal correction to Energy 0.253949 Eh
Thermal correction to Enthalpy 0.254893 Eh
Thermal correction to Gibbs Free Energy 0.163122 Eh
Sum of electronic and zero-point Energies -2330.222592 Eh
Sum of electronic and thermal Energies -2330.195963 Eh
Sum of electronic and thermal Enthalpies -2330.195019 Eh
Sum of electronic and thermal Free Energies -2330.286790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9762 3.9452 -1.2882 6.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3957 -179.1467 -177.1059 48.8290 3.1357 -0.6722

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