GENERAL INFO

Title: 000237244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H2Cl5N3O7
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: -3447.49607041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6317 -0.2634 0.2170 1.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0886 -206.7370 -185.4620 -1.8084 5.3026 -5.0040

JOB |

Energies

Energy Value Units
SCF Done: -3447.49610428 Eh
Zero-point correction 0.135754 Eh
Thermal correction to Energy 0.160838 Eh
Thermal correction to Enthalpy 0.161782 Eh
Thermal correction to Gibbs Free Energy 0.076575 Eh
Sum of electronic and zero-point Energies -3447.360350 Eh
Sum of electronic and thermal Energies -3447.335267 Eh
Sum of electronic and thermal Enthalpies -3447.334322 Eh
Sum of electronic and thermal Free Energies -3447.419529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6514 -0.2286 -0.0330 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3353 -194.8820 -198.2440 -5.1937 3.9422 -11.1947

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