GENERAL INFO

Title: 000198646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 2 Cl 2 F 3 N 2
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: -1660.38226165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9932 3.5761 0.4366 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7449 -124.8377 -128.6706 3.6080 0.5206 0.3866

JOB |

Energies

Energy Value Units
SCF Done: -1660.38221314 Eh
Zero-point correction 0.079469 Eh
Thermal correction to Energy 0.095354 Eh
Thermal correction to Enthalpy 0.096298 Eh
Thermal correction to Gibbs Free Energy 0.031820 Eh
Sum of electronic and zero-point Energies -1660.302744 Eh
Sum of electronic and thermal Energies -1660.286859 Eh
Sum of electronic and thermal Enthalpies -1660.285915 Eh
Sum of electronic and thermal Free Energies -1660.350394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 -3.4170 -0.0099 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6113 -126.2116 -128.7063 -5.6951 -0.0443 0.0023

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