GENERAL INFO

Title: 000232357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O4
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: -1829.34476739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0044 0.2810 -0.2002 5.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9264 -129.7805 -136.1075 -8.1983 -1.1166 -0.6444

JOB |

Energies

Energy Value Units
SCF Done: -1829.34478274 Eh
Zero-point correction 0.190321 Eh
Thermal correction to Energy 0.208855 Eh
Thermal correction to Enthalpy 0.209799 Eh
Thermal correction to Gibbs Free Energy 0.139768 Eh
Sum of electronic and zero-point Energies -1829.154462 Eh
Sum of electronic and thermal Energies -1829.135928 Eh
Sum of electronic and thermal Enthalpies -1829.134984 Eh
Sum of electronic and thermal Free Energies -1829.205015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 -0.2732 -0.0044 5.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0178 -129.6160 -136.0968 -9.8197 0.0502 -0.0287

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