GENERAL INFO

Title: 000112984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -887.668254661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3901 0.6462 0.8090 2.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2115 -52.2110 -43.5316 -2.0814 0.9781 -2.3770

JOB |

Energies

Energy Value Units
SCF Done: -887.668266109 Eh
Zero-point correction 0.056396 Eh
Thermal correction to Energy 0.064052 Eh
Thermal correction to Enthalpy 0.064997 Eh
Thermal correction to Gibbs Free Energy 0.023958 Eh
Sum of electronic and zero-point Energies -887.611870 Eh
Sum of electronic and thermal Energies -887.604214 Eh
Sum of electronic and thermal Enthalpies -887.603270 Eh
Sum of electronic and thermal Free Energies -887.644308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0747 -1.2667 -0.9354 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8881 -52.8419 -43.2877 -1.1241 -1.7944 -1.8518

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