GENERAL INFO

Title: 000225522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N2O
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: -1335.19850933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 -2.7170 -0.0016 3.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4669 -70.0908 -78.0173 -10.4842 -0.0053 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1335.19851593 Eh
Zero-point correction 0.093970 Eh
Thermal correction to Energy 0.103876 Eh
Thermal correction to Enthalpy 0.104820 Eh
Thermal correction to Gibbs Free Energy 0.057161 Eh
Sum of electronic and zero-point Energies -1335.104546 Eh
Sum of electronic and thermal Energies -1335.094640 Eh
Sum of electronic and thermal Enthalpies -1335.093696 Eh
Sum of electronic and thermal Free Energies -1335.141355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 -2.5169 0.0007 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2569 -67.2360 -78.0170 9.3676 -0.0022 -0.0007

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