GENERAL INFO

Title: 000096881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 F 3 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: -1832.52731477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5808 0.3628 1.0518 1.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3983 -134.9525 -121.7426 1.9052 3.5862 -1.5450

JOB |

Energies

Energy Value Units
SCF Done: -1832.52728920 Eh
Zero-point correction 0.193041 Eh
Thermal correction to Energy 0.211125 Eh
Thermal correction to Enthalpy 0.212069 Eh
Thermal correction to Gibbs Free Energy 0.144994 Eh
Sum of electronic and zero-point Energies -1832.334248 Eh
Sum of electronic and thermal Energies -1832.316164 Eh
Sum of electronic and thermal Enthalpies -1832.315220 Eh
Sum of electronic and thermal Free Energies -1832.382295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6071 -0.3684 1.0088 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4479 -135.1036 -121.5492 2.2886 -2.9754 2.0852

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