GENERAL INFO

Title: 000152803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 F 4 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: -1509.47352420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 0.4280 0.3902 0.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8629 -70.1634 -70.4089 -4.9602 3.8616 -2.5896

JOB |

Energies

Energy Value Units
SCF Done: -1509.47350438 Eh
Zero-point correction 0.055083 Eh
Thermal correction to Energy 0.065665 Eh
Thermal correction to Enthalpy 0.066609 Eh
Thermal correction to Gibbs Free Energy 0.015396 Eh
Sum of electronic and zero-point Energies -1509.418421 Eh
Sum of electronic and thermal Energies -1509.407840 Eh
Sum of electronic and thermal Enthalpies -1509.406895 Eh
Sum of electronic and thermal Free Energies -1509.458109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4107 -0.5807 -0.0988 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2688 -72.7068 -67.8297 2.2829 -5.8228 -1.1126

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