GENERAL INFO

Title: 000252762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClF2N
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: -1213.70306345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5132 -0.1587 0.0003 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6184 -86.5164 -107.2285 -15.1852 -0.0053 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1213.70306894 Eh
Zero-point correction 0.174938 Eh
Thermal correction to Energy 0.188846 Eh
Thermal correction to Enthalpy 0.189790 Eh
Thermal correction to Gibbs Free Energy 0.134387 Eh
Sum of electronic and zero-point Energies -1213.528131 Eh
Sum of electronic and thermal Energies -1213.514223 Eh
Sum of electronic and thermal Enthalpies -1213.513279 Eh
Sum of electronic and thermal Free Energies -1213.568682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5163 0.0509 0.0002 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3011 -87.4775 -107.2286 16.1175 0.0008 -0.0027

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