GENERAL INFO

Title: 000240060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2O2
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: -1642.25733289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0508 -4.1263 1.7145 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0654 -121.6942 -118.7079 -1.1841 -3.1985 4.8696

JOB |

Energies

Energy Value Units
SCF Done: -1642.25729587 Eh
Zero-point correction 0.199827 Eh
Thermal correction to Energy 0.216490 Eh
Thermal correction to Enthalpy 0.217434 Eh
Thermal correction to Gibbs Free Energy 0.151780 Eh
Sum of electronic and zero-point Energies -1642.057469 Eh
Sum of electronic and thermal Energies -1642.040806 Eh
Sum of electronic and thermal Enthalpies -1642.039862 Eh
Sum of electronic and thermal Free Energies -1642.105516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5566 4.0035 -0.7745 5.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5006 -125.2316 -115.1062 2.4077 3.8936 -0.2710

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