GENERAL INFO

Title: 000018916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 F 1 N 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: -1457.57421427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6678 4.9941 -0.0127 5.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1644 -93.3871 -89.2706 8.7559 -0.0583 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1457.57422844 Eh
Zero-point correction 0.125328 Eh
Thermal correction to Energy 0.136873 Eh
Thermal correction to Enthalpy 0.137817 Eh
Thermal correction to Gibbs Free Energy 0.086053 Eh
Sum of electronic and zero-point Energies -1457.448900 Eh
Sum of electronic and thermal Energies -1457.437356 Eh
Sum of electronic and thermal Enthalpies -1457.436412 Eh
Sum of electronic and thermal Free Energies -1457.488175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 5.2426 0.0145 5.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5861 -97.6236 -89.2705 -7.9132 -0.0614 -0.0144

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