GENERAL INFO

Title: 000186405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -811.281638889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9728 0.9989 -1.6906 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6783 -39.9427 -39.8411 0.7880 -1.4357 -1.9476

JOB |

Energies

Energy Value Units
SCF Done: -811.281654439 Eh
Zero-point correction 0.030099 Eh
Thermal correction to Energy 0.035663 Eh
Thermal correction to Enthalpy 0.036607 Eh
Thermal correction to Gibbs Free Energy 0.000167 Eh
Sum of electronic and zero-point Energies -811.251555 Eh
Sum of electronic and thermal Energies -811.245992 Eh
Sum of electronic and thermal Enthalpies -811.245047 Eh
Sum of electronic and thermal Free Energies -811.281488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9663 -1.2434 -1.5239 2.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3167 -39.2774 -40.5285 0.4959 0.7153 1.9951

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