GENERAL INFO

Title: 000055938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 4 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: -1274.61728917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 6.1846 -0.0036 6.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9139 -85.4410 -92.3425 -2.2858 -0.0041 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1274.61728633 Eh
Zero-point correction 0.101048 Eh
Thermal correction to Energy 0.112502 Eh
Thermal correction to Enthalpy 0.113446 Eh
Thermal correction to Gibbs Free Energy 0.062782 Eh
Sum of electronic and zero-point Energies -1274.516239 Eh
Sum of electronic and thermal Energies -1274.504784 Eh
Sum of electronic and thermal Enthalpies -1274.503840 Eh
Sum of electronic and thermal Free Energies -1274.554505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6749 6.2158 0.0000 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3852 -84.5260 -92.3426 0.3021 -0.0015 0.0011

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