GENERAL INFO

Title: 000075016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49382
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: -994.731586186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8932 -4.0084 -0.0047 5.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4596 -66.5527 -68.4252 2.2923 -0.0169 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -994.731590958 Eh
Zero-point correction 0.081842 Eh
Thermal correction to Energy 0.090212 Eh
Thermal correction to Enthalpy 0.091156 Eh
Thermal correction to Gibbs Free Energy 0.047673 Eh
Sum of electronic and zero-point Energies -994.649749 Eh
Sum of electronic and thermal Energies -994.641379 Eh
Sum of electronic and thermal Enthalpies -994.640435 Eh
Sum of electronic and thermal Free Energies -994.683918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0807 4.6616 0.0047 5.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8934 -64.8903 -68.4251 0.7562 0.0180 -0.0017

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