GENERAL INFO

Title: 000260501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2Cl2N2O2
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: -1447.16584827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3248 -3.5405 -0.0002 4.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3471 -102.9783 -85.5844 -12.7768 0.0013 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1447.16584989 Eh
Zero-point correction 0.081672 Eh
Thermal correction to Energy 0.092193 Eh
Thermal correction to Enthalpy 0.093137 Eh
Thermal correction to Gibbs Free Energy 0.044252 Eh
Sum of electronic and zero-point Energies -1447.084178 Eh
Sum of electronic and thermal Energies -1447.073657 Eh
Sum of electronic and thermal Enthalpies -1447.072713 Eh
Sum of electronic and thermal Free Energies -1447.121598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5194 3.3471 0.0002 4.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3732 -104.4952 -85.5845 12.7166 -0.0014 -0.0073

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