GENERAL INFO

Title: 000198648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 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: -2133.47345371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 0.9860 0.0042 1.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3588 -111.4038 -117.8716 7.5099 0.0105 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -2133.47344930 Eh
Zero-point correction 0.117478 Eh
Thermal correction to Energy 0.132375 Eh
Thermal correction to Enthalpy 0.133319 Eh
Thermal correction to Gibbs Free Energy 0.074556 Eh
Sum of electronic and zero-point Energies -2133.355971 Eh
Sum of electronic and thermal Energies -2133.341075 Eh
Sum of electronic and thermal Enthalpies -2133.340130 Eh
Sum of electronic and thermal Free Energies -2133.398894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6792 0.9714 -0.0041 1.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3262 -111.4364 -117.8717 -7.6374 0.0151 -0.0008

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