GENERAL INFO

Title: 000183436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 F 3 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: -2326.58587153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3017 -0.9429 0.0008 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3430 -132.8631 -141.2453 -1.8366 0.0045 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -2326.58585596 Eh
Zero-point correction 0.137723 Eh
Thermal correction to Energy 0.155655 Eh
Thermal correction to Enthalpy 0.156599 Eh
Thermal correction to Gibbs Free Energy 0.089819 Eh
Sum of electronic and zero-point Energies -2326.448133 Eh
Sum of electronic and thermal Energies -2326.430201 Eh
Sum of electronic and thermal Enthalpies -2326.429257 Eh
Sum of electronic and thermal Free Energies -2326.496037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 1.0457 0.0000 2.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3099 -133.2441 -141.2459 -3.9050 0.0000 -0.0002

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