GENERAL INFO

Title: 000112841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87869
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: -1209.53808922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 1.0457 -0.1205 1.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1792 -113.0592 -104.6552 -2.2126 -3.4596 7.1573

JOB |

Energies

Energy Value Units
SCF Done: -1209.53805328 Eh
Zero-point correction 0.173391 Eh
Thermal correction to Energy 0.187231 Eh
Thermal correction to Enthalpy 0.188175 Eh
Thermal correction to Gibbs Free Energy 0.131541 Eh
Sum of electronic and zero-point Energies -1209.364662 Eh
Sum of electronic and thermal Energies -1209.350823 Eh
Sum of electronic and thermal Enthalpies -1209.349878 Eh
Sum of electronic and thermal Free Energies -1209.406512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2501 1.0236 0.0206 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0577 -113.5254 -103.6484 -5.1979 -2.3821 6.1201

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