GENERAL INFO

Title: 000186393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 1 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: -1532.16130436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 -0.0023 -1.8381 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4035 -130.7258 -107.4138 0.0142 -2.2435 0.0378

JOB |

Energies

Energy Value Units
SCF Done: -1532.16129976 Eh
Zero-point correction 0.158741 Eh
Thermal correction to Energy 0.176474 Eh
Thermal correction to Enthalpy 0.177418 Eh
Thermal correction to Gibbs Free Energy 0.109952 Eh
Sum of electronic and zero-point Energies -1532.002559 Eh
Sum of electronic and thermal Energies -1531.984826 Eh
Sum of electronic and thermal Enthalpies -1531.983881 Eh
Sum of electronic and thermal Free Energies -1532.051347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2287 0.0033 -1.8404 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3039 -130.7259 -107.2921 -0.0018 -2.4545 -0.0268

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