GENERAL INFO

Title: 000185043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 2 O 3
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: -1756.69973839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7836 -0.8403 -0.1833 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1276 -141.1631 -128.8807 -2.4952 -0.1706 -2.8372

JOB |

Energies

Energy Value Units
SCF Done: -1756.69971904 Eh
Zero-point correction 0.229987 Eh
Thermal correction to Energy 0.249424 Eh
Thermal correction to Enthalpy 0.250368 Eh
Thermal correction to Gibbs Free Energy 0.179314 Eh
Sum of electronic and zero-point Energies -1756.469732 Eh
Sum of electronic and thermal Energies -1756.450295 Eh
Sum of electronic and thermal Enthalpies -1756.449351 Eh
Sum of electronic and thermal Free Energies -1756.520405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7795 0.8223 0.2794 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8622 -140.8446 -129.4350 2.5764 0.3094 -3.8297

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