GENERAL INFO

Title: 000197931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120604
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: -1660.38287702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 3.2642 0.3985 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8218 -125.0057 -128.7536 6.5419 0.8566 0.3621

JOB |

Energies

Energy Value Units
SCF Done: -1660.38290637 Eh
Zero-point correction 0.079534 Eh
Thermal correction to Energy 0.095386 Eh
Thermal correction to Enthalpy 0.096330 Eh
Thermal correction to Gibbs Free Energy 0.032242 Eh
Sum of electronic and zero-point Energies -1660.303372 Eh
Sum of electronic and thermal Energies -1660.287520 Eh
Sum of electronic and thermal Enthalpies -1660.286576 Eh
Sum of electronic and thermal Free Energies -1660.350664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4600 3.3753 -0.0085 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7927 -128.7932 -128.7846 -11.1159 0.0334 0.0073

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