GENERAL INFO

Title: 000296630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl2F3N4O2
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: -1894.48373473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7969 4.5418 2.0813 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7770 -122.1111 -121.8380 -7.4217 1.4532 -3.6873

JOB |

Energies

Energy Value Units
SCF Done: -1894.48372814 Eh
Zero-point correction 0.116124 Eh
Thermal correction to Energy 0.132971 Eh
Thermal correction to Enthalpy 0.133915 Eh
Thermal correction to Gibbs Free Energy 0.068567 Eh
Sum of electronic and zero-point Energies -1894.367605 Eh
Sum of electronic and thermal Energies -1894.350757 Eh
Sum of electronic and thermal Enthalpies -1894.349813 Eh
Sum of electronic and thermal Free Energies -1894.415162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6095 4.6903 -1.8968 5.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1818 -122.1822 -121.5732 8.9902 0.7454 3.9800

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