GENERAL INFO

Title: 000010945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 F 1 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: -905.082355567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3605 -0.7534 -2.0859 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5231 -65.3186 -59.4473 -6.4703 8.6980 1.5203

JOB |

Energies

Energy Value Units
SCF Done: -905.082340656 Eh
Zero-point correction 0.126897 Eh
Thermal correction to Energy 0.137455 Eh
Thermal correction to Enthalpy 0.138399 Eh
Thermal correction to Gibbs Free Energy 0.088886 Eh
Sum of electronic and zero-point Energies -904.955443 Eh
Sum of electronic and thermal Energies -904.944885 Eh
Sum of electronic and thermal Enthalpies -904.943941 Eh
Sum of electronic and thermal Free Energies -904.993455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4238 -1.7161 1.3408 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8340 -61.7623 -62.4844 0.7392 10.2579 -4.0324

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