GENERAL INFO

Title: 000197804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120636
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: -2133.47290201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5912 3.9589 0.0376 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5232 -118.2303 -117.8594 0.0964 0.0169 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -2133.47294063 Eh
Zero-point correction 0.117716 Eh
Thermal correction to Energy 0.132534 Eh
Thermal correction to Enthalpy 0.133478 Eh
Thermal correction to Gibbs Free Energy 0.074879 Eh
Sum of electronic and zero-point Energies -2133.355224 Eh
Sum of electronic and thermal Energies -2133.340407 Eh
Sum of electronic and thermal Enthalpies -2133.339463 Eh
Sum of electronic and thermal Free Energies -2133.398062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2010 4.1882 -0.0053 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9241 -117.9834 -117.8593 -1.6048 0.0184 -0.0005

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