GENERAL INFO

Title: 000186647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1449.60325435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2897 -3.0045 -1.3585 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7593 -81.6360 -92.8689 0.4722 5.4576 -2.0739

JOB |

Energies

Energy Value Units
SCF Done: -1449.60326791 Eh
Zero-point correction 0.124638 Eh
Thermal correction to Energy 0.137686 Eh
Thermal correction to Enthalpy 0.138630 Eh
Thermal correction to Gibbs Free Energy 0.083977 Eh
Sum of electronic and zero-point Energies -1449.478630 Eh
Sum of electronic and thermal Energies -1449.465582 Eh
Sum of electronic and thermal Enthalpies -1449.464638 Eh
Sum of electronic and thermal Free Energies -1449.519291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9343 3.3770 0.9851 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9639 -83.8091 -92.3633 -1.8040 -4.9514 -4.2918

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