GENERAL INFO

Title: 000274968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169582
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: -1753.02909186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5575 1.4320 0.0040 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3741 -125.9989 -128.3024 -21.8130 -0.0077 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1753.02902497 Eh
Zero-point correction 0.165819 Eh
Thermal correction to Energy 0.180918 Eh
Thermal correction to Enthalpy 0.181862 Eh
Thermal correction to Gibbs Free Energy 0.122465 Eh
Sum of electronic and zero-point Energies -1752.863206 Eh
Sum of electronic and thermal Energies -1752.848107 Eh
Sum of electronic and thermal Enthalpies -1752.847163 Eh
Sum of electronic and thermal Free Energies -1752.906560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4006 1.5857 0.0040 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5735 -130.8392 -128.3013 -25.1080 -0.0078 0.0024

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