GENERAL INFO

Title: 000212223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O2
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: -1566.11818909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3885 -1.3682 -3.8848 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8252 -107.6937 -116.1325 0.6437 -21.3916 -0.7368

JOB |

Energies

Energy Value Units
SCF Done: -1566.11817473 Eh
Zero-point correction 0.184116 Eh
Thermal correction to Energy 0.200800 Eh
Thermal correction to Enthalpy 0.201744 Eh
Thermal correction to Gibbs Free Energy 0.137856 Eh
Sum of electronic and zero-point Energies -1565.934059 Eh
Sum of electronic and thermal Energies -1565.917375 Eh
Sum of electronic and thermal Enthalpies -1565.916431 Eh
Sum of electronic and thermal Free Energies -1565.980319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6183 3.3890 2.1873 4.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2465 -118.7999 -109.0623 -19.9749 -4.7364 -2.6186

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