GENERAL INFO

Title: 000179313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 Cl 1 F 9 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: -2589.87380098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6884 0.7645 4.3736 4.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2291 -196.6161 -184.9617 -0.7652 3.8544 -5.0848

JOB |

Energies

Energy Value Units
SCF Done: -2589.87372615 Eh
Zero-point correction 0.194239 Eh
Thermal correction to Energy 0.222904 Eh
Thermal correction to Enthalpy 0.223848 Eh
Thermal correction to Gibbs Free Energy 0.126045 Eh
Sum of electronic and zero-point Energies -2589.679487 Eh
Sum of electronic and thermal Energies -2589.650822 Eh
Sum of electronic and thermal Enthalpies -2589.649878 Eh
Sum of electronic and thermal Free Energies -2589.747681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 4.2632 1.1758 4.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7609 -180.3902 -197.0902 -3.0014 -2.2799 -2.5952

Report data Creative Commons License
This HTML file Creative Commons License