GENERAL INFO

Title: 000133275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 N 2 O 2
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: -1332.92047532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0857 -4.1568 -0.0003 6.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0395 -63.1669 -70.3650 -4.8912 0.0024 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1332.92049265 Eh
Zero-point correction 0.064015 Eh
Thermal correction to Energy 0.072981 Eh
Thermal correction to Enthalpy 0.073925 Eh
Thermal correction to Gibbs Free Energy 0.028317 Eh
Sum of electronic and zero-point Energies -1332.856478 Eh
Sum of electronic and thermal Energies -1332.847512 Eh
Sum of electronic and thermal Enthalpies -1332.846568 Eh
Sum of electronic and thermal Free Energies -1332.892176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7142 -4.5738 -0.0003 6.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6322 -60.2736 -70.3651 -2.7160 0.0023 0.0001

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