GENERAL INFO

Title: 000093541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 Cl 1 F 8 N 2 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: -2320.32358071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5402 -5.1410 1.7369 9.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1049 -194.2787 -191.2378 -32.3666 35.1280 1.9654

JOB |

Energies

Energy Value Units
SCF Done: -2320.32356376 Eh
Zero-point correction 0.244929 Eh
Thermal correction to Energy 0.273906 Eh
Thermal correction to Enthalpy 0.274850 Eh
Thermal correction to Gibbs Free Energy 0.178851 Eh
Sum of electronic and zero-point Energies -2320.078634 Eh
Sum of electronic and thermal Energies -2320.049658 Eh
Sum of electronic and thermal Enthalpies -2320.048714 Eh
Sum of electronic and thermal Free Energies -2320.144713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5071 5.2958 1.3773 9.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9956 -195.6324 -190.4654 -36.2823 -33.3899 -1.3942

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