GENERAL INFO

Title: 000073935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 F 2 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: -925.720756146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4449 1.1504 0.5122 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4904 -58.0232 -50.7173 -2.0824 0.4909 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -925.720740063 Eh
Zero-point correction 0.061569 Eh
Thermal correction to Energy 0.070335 Eh
Thermal correction to Enthalpy 0.071280 Eh
Thermal correction to Gibbs Free Energy 0.026547 Eh
Sum of electronic and zero-point Energies -925.659171 Eh
Sum of electronic and thermal Energies -925.650405 Eh
Sum of electronic and thermal Enthalpies -925.649460 Eh
Sum of electronic and thermal Free Energies -925.694193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 -1.6791 0.1985 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4809 -54.4455 -54.4649 2.3541 -1.8717 3.4601

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