GENERAL INFO

Title: 000009629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 3 F 1 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: -1630.91163939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 0.1134 -0.1152 1.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7243 -59.0637 -59.0601 -0.7068 0.5697 1.9814

JOB |

Energies

Energy Value Units
SCF Done: -1630.91158081 Eh
Zero-point correction 0.018925 Eh
Thermal correction to Energy 0.026491 Eh
Thermal correction to Enthalpy 0.027435 Eh
Thermal correction to Gibbs Free Energy -0.014868 Eh
Sum of electronic and zero-point Energies -1630.892656 Eh
Sum of electronic and thermal Energies -1630.885090 Eh
Sum of electronic and thermal Enthalpies -1630.884145 Eh
Sum of electronic and thermal Free Energies -1630.926449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 -0.6752 -0.0076 1.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5214 -62.2590 -57.0798 -1.6697 0.0548 0.0555

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