GENERAL INFO

Title: 000179911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 6 N 3 O 5
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: -2134.50208558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8452 -1.4653 0.9696 1.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0425 -190.0620 -167.4377 9.7536 -3.6004 0.1810

JOB |

Energies

Energy Value Units
SCF Done: -2134.50208254 Eh
Zero-point correction 0.196180 Eh
Thermal correction to Energy 0.221933 Eh
Thermal correction to Enthalpy 0.222878 Eh
Thermal correction to Gibbs Free Energy 0.136356 Eh
Sum of electronic and zero-point Energies -2134.305903 Eh
Sum of electronic and thermal Energies -2134.280149 Eh
Sum of electronic and thermal Enthalpies -2134.279205 Eh
Sum of electronic and thermal Free Energies -2134.365727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7036 1.7660 0.4307 1.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6639 -185.4666 -169.6925 9.7346 0.2797 6.6535

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