GENERAL INFO

Title: 000083806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 F 1 N 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: -1069.69430080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 0.4246 1.8299 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7049 -88.7204 -81.0997 2.0225 2.8429 -4.1225

JOB |

Energies

Energy Value Units
SCF Done: -1069.69425278 Eh
Zero-point correction 0.153918 Eh
Thermal correction to Energy 0.167062 Eh
Thermal correction to Enthalpy 0.168006 Eh
Thermal correction to Gibbs Free Energy 0.111005 Eh
Sum of electronic and zero-point Energies -1069.540335 Eh
Sum of electronic and thermal Energies -1069.527191 Eh
Sum of electronic and thermal Enthalpies -1069.526247 Eh
Sum of electronic and thermal Free Energies -1069.583247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1360 -1.1885 -1.4485 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1328 -88.7876 -79.0767 -6.5849 -0.7995 0.9248

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