GENERAL INFO

Title: 000272538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2O2
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: -1526.83467546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -0.2791 1.7221 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1461 -100.9379 -98.4570 4.0114 2.6969 -2.6784

JOB |

Energies

Energy Value Units
SCF Done: -1526.83462510 Eh
Zero-point correction 0.159320 Eh
Thermal correction to Energy 0.173219 Eh
Thermal correction to Enthalpy 0.174163 Eh
Thermal correction to Gibbs Free Energy 0.117192 Eh
Sum of electronic and zero-point Energies -1526.675305 Eh
Sum of electronic and thermal Energies -1526.661407 Eh
Sum of electronic and thermal Enthalpies -1526.660462 Eh
Sum of electronic and thermal Free Energies -1526.717433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6422 -0.0984 1.7456 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4890 -101.6003 -97.9898 4.5454 3.1359 -2.6815

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