GENERAL INFO

Title: 000225964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl2N2O2
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: -1450.72513301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2322 -2.4557 0.2322 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0368 -92.8042 -88.6795 -0.6746 -4.3449 2.9670

JOB |

Energies

Energy Value Units
SCF Done: -1450.72512265 Eh
Zero-point correction 0.143790 Eh
Thermal correction to Energy 0.158233 Eh
Thermal correction to Enthalpy 0.159177 Eh
Thermal correction to Gibbs Free Energy 0.098916 Eh
Sum of electronic and zero-point Energies -1450.581333 Eh
Sum of electronic and thermal Energies -1450.566890 Eh
Sum of electronic and thermal Enthalpies -1450.565946 Eh
Sum of electronic and thermal Free Energies -1450.626207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2427 -2.1427 -1.2033 3.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2047 -92.8340 -87.0788 2.7573 -4.0465 -0.6265

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