GENERAL INFO

Title: 000231260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140229
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: -1829.35315701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2371 -4.9983 -0.1733 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5410 -128.0836 -137.6789 17.5948 -0.6511 -1.3648

JOB |

Energies

Energy Value Units
SCF Done: -1829.35315250 Eh
Zero-point correction 0.190115 Eh
Thermal correction to Energy 0.208280 Eh
Thermal correction to Enthalpy 0.209224 Eh
Thermal correction to Gibbs Free Energy 0.140917 Eh
Sum of electronic and zero-point Energies -1829.163038 Eh
Sum of electronic and thermal Energies -1829.144873 Eh
Sum of electronic and thermal Enthalpies -1829.143929 Eh
Sum of electronic and thermal Free Energies -1829.212235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2670 4.9689 -0.0956 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9390 -128.6768 -137.5897 20.1181 0.5483 1.9601

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