GENERAL INFO

Title: 000180803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Br 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: -1883.84797132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5019 -5.6085 -4.6047 8.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9177 -178.1980 -185.8769 -3.8883 28.2265 1.2577

JOB |

Energies

Energy Value Units
SCF Done: -1883.84801951 Eh
Zero-point correction 0.226773 Eh
Thermal correction to Energy 0.253652 Eh
Thermal correction to Enthalpy 0.254596 Eh
Thermal correction to Gibbs Free Energy 0.161616 Eh
Sum of electronic and zero-point Energies -1883.621246 Eh
Sum of electronic and thermal Energies -1883.594368 Eh
Sum of electronic and thermal Enthalpies -1883.593423 Eh
Sum of electronic and thermal Free Energies -1883.686404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5382 7.2340 -0.0817 8.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8473 -185.0532 -180.6000 -18.0164 -26.8144 -1.1505

Report data Creative Commons License
This HTML file Creative Commons License