GENERAL INFO

Title: 000142110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 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: -1216.37921068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6628 -0.8740 0.0859 1.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1613 -80.8248 -87.3357 3.4836 0.0076 -0.4633

JOB |

Energies

Energy Value Units
SCF Done: -1216.37924227 Eh
Zero-point correction 0.105323 Eh
Thermal correction to Energy 0.117782 Eh
Thermal correction to Enthalpy 0.118726 Eh
Thermal correction to Gibbs Free Energy 0.064044 Eh
Sum of electronic and zero-point Energies -1216.273919 Eh
Sum of electronic and thermal Energies -1216.261460 Eh
Sum of electronic and thermal Enthalpies -1216.260516 Eh
Sum of electronic and thermal Free Energies -1216.315198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 -0.9806 -0.0439 1.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8995 -81.4473 -87.3716 -5.2806 -0.0903 -0.0724

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