GENERAL INFO

Title: 000009663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 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: -712.172595151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 -2.5853 0.0120 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8637 -35.4620 -32.9073 -1.4882 0.0063 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -712.172584389 Eh
Zero-point correction 0.038592 Eh
Thermal correction to Energy 0.043927 Eh
Thermal correction to Enthalpy 0.044872 Eh
Thermal correction to Gibbs Free Energy 0.009055 Eh
Sum of electronic and zero-point Energies -712.133993 Eh
Sum of electronic and thermal Energies -712.128657 Eh
Sum of electronic and thermal Enthalpies -712.127713 Eh
Sum of electronic and thermal Free Energies -712.163529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -2.6077 0.0120 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1183 -35.8672 -32.9070 1.5203 -0.0170 -0.0065

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