GENERAL INFO

Title: 000074547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42077
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: -1134.37349707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9927 3.9903 0.0842 4.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7494 -99.9005 -98.1403 -12.3223 -4.6326 -0.7584

JOB |

Energies

Energy Value Units
SCF Done: -1134.37351350 Eh
Zero-point correction 0.169393 Eh
Thermal correction to Energy 0.182630 Eh
Thermal correction to Enthalpy 0.183574 Eh
Thermal correction to Gibbs Free Energy 0.127736 Eh
Sum of electronic and zero-point Energies -1134.204121 Eh
Sum of electronic and thermal Energies -1134.190883 Eh
Sum of electronic and thermal Enthalpies -1134.189939 Eh
Sum of electronic and thermal Free Energies -1134.245778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6537 4.0330 -0.4698 4.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6325 -96.2513 -98.8629 11.5283 -5.6988 1.0880

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