GENERAL INFO

Title: 000076554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 F 1 N 1 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: -1454.11481907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 -0.0001 -0.0016 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6561 -79.4790 -79.8679 0.0018 0.0051 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1454.11481907 Eh
Zero-point correction 0.072442 Eh
Thermal correction to Energy 0.082931 Eh
Thermal correction to Enthalpy 0.083876 Eh
Thermal correction to Gibbs Free Energy 0.034763 Eh
Sum of electronic and zero-point Energies -1454.042377 Eh
Sum of electronic and thermal Energies -1454.031888 Eh
Sum of electronic and thermal Enthalpies -1454.030943 Eh
Sum of electronic and thermal Free Energies -1454.080056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 0.0000 0.0016 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7671 -79.4790 -79.8679 -0.0001 -0.0054 -0.0006

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