GENERAL INFO

Title: 000088883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 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: -994.731163002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7154 3.3465 -0.0069 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2049 -64.8659 -68.3985 -4.9345 -0.0228 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -994.731082771 Eh
Zero-point correction 0.081838 Eh
Thermal correction to Energy 0.090146 Eh
Thermal correction to Enthalpy 0.091090 Eh
Thermal correction to Gibbs Free Energy 0.047802 Eh
Sum of electronic and zero-point Energies -994.649245 Eh
Sum of electronic and thermal Energies -994.640937 Eh
Sum of electronic and thermal Enthalpies -994.639993 Eh
Sum of electronic and thermal Free Energies -994.683281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2442 3.8041 -0.0069 4.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5285 -61.6943 -68.3977 -3.7740 -0.0229 0.0019

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