GENERAL INFO

Title: 000260910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl2N2O
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: -1257.78210892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 -5.3568 0.0005 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3003 -65.6734 -64.8712 -1.1448 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1257.78205447 Eh
Zero-point correction 0.058376 Eh
Thermal correction to Energy 0.066068 Eh
Thermal correction to Enthalpy 0.067013 Eh
Thermal correction to Gibbs Free Energy 0.024858 Eh
Sum of electronic and zero-point Energies -1257.723679 Eh
Sum of electronic and thermal Energies -1257.715986 Eh
Sum of electronic and thermal Enthalpies -1257.715042 Eh
Sum of electronic and thermal Free Energies -1257.757196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1769 -5.3814 -0.0005 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1411 -66.1676 -64.8711 1.3370 0.0001 -0.0007

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