GENERAL INFO

Title: 000185860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 F 5 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: -1149.25022409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3891 -1.6047 0.1672 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8016 -63.3564 -63.1416 1.7843 3.8724 -0.6993

JOB |

Energies

Energy Value Units
SCF Done: -1149.25021208 Eh
Zero-point correction 0.056361 Eh
Thermal correction to Energy 0.066585 Eh
Thermal correction to Enthalpy 0.067529 Eh
Thermal correction to Gibbs Free Energy 0.018132 Eh
Sum of electronic and zero-point Energies -1149.193851 Eh
Sum of electronic and thermal Energies -1149.183627 Eh
Sum of electronic and thermal Enthalpies -1149.182683 Eh
Sum of electronic and thermal Free Energies -1149.232080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2196 1.7420 0.1028 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5631 -62.6921 -63.4617 0.9424 -4.0728 0.4012

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