GENERAL INFO

Title: 000179913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 2 F 6 N 3 O 4
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: -2518.73951926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6001 -1.1161 1.5020 3.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2985 -188.3514 -196.1529 -8.5392 5.8348 7.8623

JOB |

Energies

Energy Value Units
SCF Done: -2518.73951798 Eh
Zero-point correction 0.182697 Eh
Thermal correction to Energy 0.208793 Eh
Thermal correction to Enthalpy 0.209737 Eh
Thermal correction to Gibbs Free Energy 0.121868 Eh
Sum of electronic and zero-point Energies -2518.556821 Eh
Sum of electronic and thermal Energies -2518.530725 Eh
Sum of electronic and thermal Enthalpies -2518.529781 Eh
Sum of electronic and thermal Free Energies -2518.617650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2448 2.2349 -0.4778 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1363 -197.0643 -184.5409 13.5103 0.8735 2.8033

Report data Creative Commons License
This HTML file Creative Commons License