GENERAL INFO

Title: 000267231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O3
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: -1752.95049739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6935 4.0860 0.0638 4.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6891 -121.0927 -129.3383 0.8991 -1.1464 -0.5485

JOB |

Energies

Energy Value Units
SCF Done: -1752.95051678 Eh
Zero-point correction 0.163753 Eh
Thermal correction to Energy 0.180189 Eh
Thermal correction to Enthalpy 0.181133 Eh
Thermal correction to Gibbs Free Energy 0.118345 Eh
Sum of electronic and zero-point Energies -1752.786764 Eh
Sum of electronic and thermal Energies -1752.770328 Eh
Sum of electronic and thermal Enthalpies -1752.769384 Eh
Sum of electronic and thermal Free Energies -1752.832172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2497 -4.2428 -0.0455 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4189 -122.0408 -129.3380 -2.7737 1.2095 -0.4731

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