GENERAL INFO

Title: 000112350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 F 1 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: -1134.37254524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3706 2.3920 -0.7099 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3934 -99.5774 -98.1551 -2.2542 5.7738 1.6119

JOB |

Energies

Energy Value Units
SCF Done: -1134.37256140 Eh
Zero-point correction 0.169317 Eh
Thermal correction to Energy 0.182587 Eh
Thermal correction to Enthalpy 0.183531 Eh
Thermal correction to Gibbs Free Energy 0.127935 Eh
Sum of electronic and zero-point Energies -1134.203245 Eh
Sum of electronic and thermal Energies -1134.189974 Eh
Sum of electronic and thermal Enthalpies -1134.189030 Eh
Sum of electronic and thermal Free Energies -1134.244626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3627 -1.2172 2.1824 2.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9768 -99.6225 -98.6325 -5.8116 1.0768 1.9413

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