GENERAL INFO

Title: 000259930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFN
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: -1114.54852410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2490 2.5459 0.0014 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8895 -84.7324 -103.8112 -10.9660 -0.0093 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -1114.54852594 Eh
Zero-point correction 0.183348 Eh
Thermal correction to Energy 0.196237 Eh
Thermal correction to Enthalpy 0.197181 Eh
Thermal correction to Gibbs Free Energy 0.144105 Eh
Sum of electronic and zero-point Energies -1114.365178 Eh
Sum of electronic and thermal Energies -1114.352289 Eh
Sum of electronic and thermal Enthalpies -1114.351345 Eh
Sum of electronic and thermal Free Energies -1114.404421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0550 2.7756 -0.0021 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4686 -82.5666 -103.8109 9.1653 -0.0098 -0.0157

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