GENERAL INFO

Title: 000055940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36817
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: -1274.62431137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6077 3.7792 -0.0016 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9790 -86.9061 -92.3066 6.0279 -0.0074 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1274.62434004 Eh
Zero-point correction 0.101005 Eh
Thermal correction to Energy 0.112415 Eh
Thermal correction to Enthalpy 0.113359 Eh
Thermal correction to Gibbs Free Energy 0.062816 Eh
Sum of electronic and zero-point Energies -1274.523335 Eh
Sum of electronic and thermal Energies -1274.511925 Eh
Sum of electronic and thermal Enthalpies -1274.510981 Eh
Sum of electronic and thermal Free Energies -1274.561524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2119 -3.9241 0.0005 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7071 -86.6729 -92.3066 -7.3708 0.0020 -0.0007

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