GENERAL INFO

Title: 000187579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111459
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: -1532.15689788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8885 -0.2609 -2.6510 2.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7999 -118.6729 -126.7885 -12.7009 1.7196 7.0629

JOB |

Energies

Energy Value Units
SCF Done: -1532.15693210 Eh
Zero-point correction 0.159039 Eh
Thermal correction to Energy 0.176570 Eh
Thermal correction to Enthalpy 0.177514 Eh
Thermal correction to Gibbs Free Energy 0.111575 Eh
Sum of electronic and zero-point Energies -1531.997893 Eh
Sum of electronic and thermal Energies -1531.980362 Eh
Sum of electronic and thermal Enthalpies -1531.979418 Eh
Sum of electronic and thermal Free Energies -1532.045358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 2.4976 1.2697 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7237 -124.6680 -112.8464 8.3584 -10.4928 -2.8518

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