GENERAL INFO

Title: 000242726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClFNO2
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: -1112.60697410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1571 0.6412 0.0001 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7479 -90.2354 -89.1958 10.9431 -0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1112.60695919 Eh
Zero-point correction 0.166939 Eh
Thermal correction to Energy 0.180776 Eh
Thermal correction to Enthalpy 0.181720 Eh
Thermal correction to Gibbs Free Energy 0.123415 Eh
Sum of electronic and zero-point Energies -1112.440021 Eh
Sum of electronic and thermal Energies -1112.426183 Eh
Sum of electronic and thermal Enthalpies -1112.425239 Eh
Sum of electronic and thermal Free Energies -1112.483544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 0.5188 0.0001 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2042 -88.7961 -89.1952 11.3714 -0.0009 0.0012

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