GENERAL INFO

Title: 000185080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 F 1 N 2 O 1
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: -1093.87814903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4648 4.5955 -1.0244 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3115 -86.7915 -89.0512 6.6845 -1.0173 -1.8909

JOB |

Energies

Energy Value Units
SCF Done: -1093.87815401 Eh
Zero-point correction 0.199971 Eh
Thermal correction to Energy 0.215171 Eh
Thermal correction to Enthalpy 0.216115 Eh
Thermal correction to Gibbs Free Energy 0.157523 Eh
Sum of electronic and zero-point Energies -1093.678183 Eh
Sum of electronic and thermal Energies -1093.662983 Eh
Sum of electronic and thermal Enthalpies -1093.662039 Eh
Sum of electronic and thermal Free Energies -1093.720631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 -4.7936 -0.1048 4.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5158 -83.4934 -89.6158 6.1513 -0.2093 0.7709

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