GENERAL INFO

Title: 000073247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 N 2 O 1
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: -1257.85180532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3063 2.6623 -0.0002 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8303 -67.7356 -64.7796 4.7258 -0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1257.85179912 Eh
Zero-point correction 0.060233 Eh
Thermal correction to Energy 0.067966 Eh
Thermal correction to Enthalpy 0.068910 Eh
Thermal correction to Gibbs Free Energy 0.026695 Eh
Sum of electronic and zero-point Energies -1257.791566 Eh
Sum of electronic and thermal Energies -1257.783833 Eh
Sum of electronic and thermal Enthalpies -1257.782889 Eh
Sum of electronic and thermal Free Energies -1257.825104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0197 -2.7849 -0.0002 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6869 -67.2663 -64.7797 5.2814 0.0005 -0.0006

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