GENERAL INFO

Title: 000023096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 2 F 3 N 3 O 2
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: -1839.12087331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5442 5.4028 1.0956 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5501 -106.8653 -118.0677 2.9473 0.9793 1.6425

JOB |

Energies

Energy Value Units
SCF Done: -1839.12088478 Eh
Zero-point correction 0.100316 Eh
Thermal correction to Energy 0.116044 Eh
Thermal correction to Enthalpy 0.116989 Eh
Thermal correction to Gibbs Free Energy 0.053522 Eh
Sum of electronic and zero-point Energies -1839.020569 Eh
Sum of electronic and thermal Energies -1839.004840 Eh
Sum of electronic and thermal Enthalpies -1839.003896 Eh
Sum of electronic and thermal Free Energies -1839.067363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3702 -5.5894 -0.0336 6.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7754 -106.0706 -118.2454 3.2329 -0.1822 0.4793

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