GENERAL INFO

Title: 000250269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl2F3N3O
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: -1727.17848069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7874 2.0125 -3.3035 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4978 -107.8581 -106.3253 1.6106 -3.1661 -3.5528

JOB |

Energies

Energy Value Units
SCF Done: -1727.17851735 Eh
Zero-point correction 0.111457 Eh
Thermal correction to Energy 0.126875 Eh
Thermal correction to Enthalpy 0.127819 Eh
Thermal correction to Gibbs Free Energy 0.066209 Eh
Sum of electronic and zero-point Energies -1727.067061 Eh
Sum of electronic and thermal Energies -1727.051642 Eh
Sum of electronic and thermal Enthalpies -1727.050698 Eh
Sum of electronic and thermal Free Energies -1727.112308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7555 0.3807 3.8641 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3756 -110.5731 -104.0214 0.8994 3.4925 0.3556

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