GENERAL INFO

Title: 000256413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClFN3O2
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: -1221.92209780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9871 1.5141 -0.2807 1.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6949 -102.3301 -98.4754 3.2735 -0.5708 -0.3256

JOB |

Energies

Energy Value Units
SCF Done: -1221.92211097 Eh
Zero-point correction 0.176677 Eh
Thermal correction to Energy 0.191905 Eh
Thermal correction to Enthalpy 0.192849 Eh
Thermal correction to Gibbs Free Energy 0.131050 Eh
Sum of electronic and zero-point Energies -1221.745434 Eh
Sum of electronic and thermal Energies -1221.730206 Eh
Sum of electronic and thermal Enthalpies -1221.729262 Eh
Sum of electronic and thermal Free Energies -1221.791061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0874 1.4394 0.3023 1.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0881 -102.5738 -98.4792 -5.5347 -0.5454 0.2794

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