GENERAL INFO

Title: 000187587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 F 5 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: -2450.90852650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8501 -2.1237 -1.5346 2.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3181 -138.7596 -158.6903 -7.3708 2.2615 3.7511

JOB |

Energies

Energy Value Units
SCF Done: -2450.90851756 Eh
Zero-point correction 0.139633 Eh
Thermal correction to Energy 0.159847 Eh
Thermal correction to Enthalpy 0.160791 Eh
Thermal correction to Gibbs Free Energy 0.087881 Eh
Sum of electronic and zero-point Energies -2450.768885 Eh
Sum of electronic and thermal Energies -2450.748670 Eh
Sum of electronic and thermal Enthalpies -2450.747726 Eh
Sum of electronic and thermal Free Energies -2450.820636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 0.8679 2.3059 2.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3623 -157.2349 -138.6288 5.0051 -8.7298 -1.6189

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