GENERAL INFO

Title: 000157548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 3 Br 1 Cl 2 F 6 N 4 O 4
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: -2547.54668041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1565 -1.7301 2.3097 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1430 -207.0116 -194.6953 -9.4356 6.3550 4.1868

JOB |

Energies

Energy Value Units
SCF Done: -2547.54660505 Eh
Zero-point correction 0.160717 Eh
Thermal correction to Energy 0.188105 Eh
Thermal correction to Enthalpy 0.189049 Eh
Thermal correction to Gibbs Free Energy 0.098735 Eh
Sum of electronic and zero-point Energies -2547.385888 Eh
Sum of electronic and thermal Energies -2547.358500 Eh
Sum of electronic and thermal Enthalpies -2547.357556 Eh
Sum of electronic and thermal Free Energies -2547.447870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 2.8734 0.2282 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4516 -205.0834 -197.0238 -10.8186 1.7897 5.1964

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