GENERAL INFO

Title: 000183136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 1 F 3 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: -1751.43189244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7782 -1.2506 -0.5750 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9737 -173.3080 -161.1525 -4.6357 0.9295 7.3227

JOB |

Energies

Energy Value Units
SCF Done: -1751.43189691 Eh
Zero-point correction 0.167834 Eh
Thermal correction to Energy 0.189871 Eh
Thermal correction to Enthalpy 0.190816 Eh
Thermal correction to Gibbs Free Energy 0.113549 Eh
Sum of electronic and zero-point Energies -1751.264063 Eh
Sum of electronic and thermal Energies -1751.242025 Eh
Sum of electronic and thermal Enthalpies -1751.241081 Eh
Sum of electronic and thermal Free Energies -1751.318348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4905 1.9244 0.5379 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9791 -170.5755 -159.8300 8.2836 -1.9483 6.0051

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