GENERAL INFO

Title: 000248137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2O
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: -1411.30720869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0659 7.0701 0.0002 7.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2487 -80.0888 -88.9626 -15.5728 -0.0009 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1411.30721376 Eh
Zero-point correction 0.106297 Eh
Thermal correction to Energy 0.116758 Eh
Thermal correction to Enthalpy 0.117702 Eh
Thermal correction to Gibbs Free Energy 0.069087 Eh
Sum of electronic and zero-point Energies -1411.200917 Eh
Sum of electronic and thermal Energies -1411.190456 Eh
Sum of electronic and thermal Enthalpies -1411.189511 Eh
Sum of electronic and thermal Free Energies -1411.238127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 -7.0963 -0.0002 7.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4357 -80.6772 -88.9626 20.4295 0.0009 -0.0047

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