GENERAL INFO

Title: 000151606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 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: -1385.10214207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 0.0032 0.0001 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6708 -69.7419 -64.0111 -0.0072 0.0000 0.0575

JOB |

Energies

Energy Value Units
SCF Done: -1385.10213411 Eh
Zero-point correction 0.054182 Eh
Thermal correction to Energy 0.062499 Eh
Thermal correction to Enthalpy 0.063444 Eh
Thermal correction to Gibbs Free Energy 0.019439 Eh
Sum of electronic and zero-point Energies -1385.047952 Eh
Sum of electronic and thermal Energies -1385.039635 Eh
Sum of electronic and thermal Enthalpies -1385.038691 Eh
Sum of electronic and thermal Free Energies -1385.082695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -2.9797 0.0001 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7288 -65.4754 -64.0240 -0.0035 0.2805 0.0001

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