GENERAL INFO

Title: 000278837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4ClF3N2O2
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: -1401.78460233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 0.4877 -0.0439 0.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2373 -104.0735 -108.2659 -8.3733 0.7173 -0.3823

JOB |

Energies

Energy Value Units
SCF Done: -1401.78459950 Eh
Zero-point correction 0.127057 Eh
Thermal correction to Energy 0.141010 Eh
Thermal correction to Enthalpy 0.141954 Eh
Thermal correction to Gibbs Free Energy 0.085084 Eh
Sum of electronic and zero-point Energies -1401.657543 Eh
Sum of electronic and thermal Energies -1401.643589 Eh
Sum of electronic and thermal Enthalpies -1401.642645 Eh
Sum of electronic and thermal Free Energies -1401.699516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 0.4967 0.0015 0.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5319 -104.0678 -108.3006 7.7718 0.0000 0.0108

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