GENERAL INFO

Title: 000122508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 F 1 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: -1209.53159378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1411 -0.5510 1.1835 1.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8772 -105.1717 -96.7705 1.0472 -2.8014 -5.1265

JOB |

Energies

Energy Value Units
SCF Done: -1209.53164335 Eh
Zero-point correction 0.173343 Eh
Thermal correction to Energy 0.187625 Eh
Thermal correction to Enthalpy 0.188569 Eh
Thermal correction to Gibbs Free Energy 0.129594 Eh
Sum of electronic and zero-point Energies -1209.358300 Eh
Sum of electronic and thermal Energies -1209.344019 Eh
Sum of electronic and thermal Enthalpies -1209.343075 Eh
Sum of electronic and thermal Free Energies -1209.402049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1714 -1.2788 0.0103 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9462 -94.3392 -107.5923 -2.9980 0.0077 0.1929

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