GENERAL INFO

Title: 000268290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClF3NO2
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: -1388.25191013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8016 -1.9140 -0.0833 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1697 -117.7505 -111.1085 17.7349 7.5686 -2.2439

JOB |

Energies

Energy Value Units
SCF Done: -1388.25194032 Eh
Zero-point correction 0.182505 Eh
Thermal correction to Energy 0.200028 Eh
Thermal correction to Enthalpy 0.200972 Eh
Thermal correction to Gibbs Free Energy 0.133766 Eh
Sum of electronic and zero-point Energies -1388.069435 Eh
Sum of electronic and thermal Energies -1388.051912 Eh
Sum of electronic and thermal Enthalpies -1388.050968 Eh
Sum of electronic and thermal Free Energies -1388.118174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0084 1.0409 -0.3815 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5109 -113.2285 -110.5722 -23.5066 0.0326 0.0150

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