GENERAL INFO

Title: 000009884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 F 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: -851.785706285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8610 1.9618 -0.0004 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2560 -47.6539 -48.7123 3.0928 0.0018 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -851.785699214 Eh
Zero-point correction 0.080723 Eh
Thermal correction to Energy 0.088934 Eh
Thermal correction to Enthalpy 0.089879 Eh
Thermal correction to Gibbs Free Energy 0.046750 Eh
Sum of electronic and zero-point Energies -851.704976 Eh
Sum of electronic and thermal Energies -851.696765 Eh
Sum of electronic and thermal Enthalpies -851.695821 Eh
Sum of electronic and thermal Free Energies -851.738949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8033 2.0435 0.0001 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1040 -47.6605 -48.7123 2.1252 -0.0001 0.0003

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