GENERAL INFO

Title: 000155539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95982
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: -2518.74407760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8507 -1.2634 -3.5594 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3987 -195.7838 -179.3589 7.6179 12.6777 -6.0257

JOB |

Energies

Energy Value Units
SCF Done: -2518.74410962 Eh
Zero-point correction 0.183071 Eh
Thermal correction to Energy 0.209047 Eh
Thermal correction to Enthalpy 0.209991 Eh
Thermal correction to Gibbs Free Energy 0.123856 Eh
Sum of electronic and zero-point Energies -2518.561038 Eh
Sum of electronic and thermal Energies -2518.535063 Eh
Sum of electronic and thermal Enthalpies -2518.534119 Eh
Sum of electronic and thermal Free Energies -2518.620254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 3.2613 -2.0107 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6590 -190.3638 -180.6221 13.7956 -5.2939 -6.2879

Report data Creative Commons License
This HTML file Creative Commons License