GENERAL INFO

Title: 000097020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 1 F 5 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: -1414.62058348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8756 -0.0309 -2.1124 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3424 -102.0127 -94.6390 0.0766 6.3322 -0.0836

JOB |

Energies

Energy Value Units
SCF Done: -1414.62057751 Eh
Zero-point correction 0.087599 Eh
Thermal correction to Energy 0.101970 Eh
Thermal correction to Enthalpy 0.102914 Eh
Thermal correction to Gibbs Free Energy 0.043917 Eh
Sum of electronic and zero-point Energies -1414.532978 Eh
Sum of electronic and thermal Energies -1414.518608 Eh
Sum of electronic and thermal Enthalpies -1414.517664 Eh
Sum of electronic and thermal Free Energies -1414.576660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -0.0653 -2.1618 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9868 -102.0168 -95.9295 0.2242 6.9131 -0.0506

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