GENERAL INFO

Title: 000176654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 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: -1867.21517335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9666 1.9421 0.0009 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0772 -118.4523 -129.8277 5.7388 0.0081 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1867.21518214 Eh
Zero-point correction 0.147456 Eh
Thermal correction to Energy 0.164119 Eh
Thermal correction to Enthalpy 0.165063 Eh
Thermal correction to Gibbs Free Energy 0.100302 Eh
Sum of electronic and zero-point Energies -1867.067726 Eh
Sum of electronic and thermal Energies -1867.051063 Eh
Sum of electronic and thermal Enthalpies -1867.050119 Eh
Sum of electronic and thermal Free Energies -1867.114881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9438 1.9532 0.0004 2.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9010 -118.2871 -129.8277 7.0772 0.0027 0.0006

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