GENERAL INFO

Title: 000285319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O
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: -1569.51251196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8441 2.4189 -0.4923 5.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3374 -106.6205 -115.4121 2.1781 3.9717 0.5532

JOB |

Energies

Energy Value Units
SCF Done: -1569.51246414 Eh
Zero-point correction 0.241449 Eh
Thermal correction to Energy 0.257037 Eh
Thermal correction to Enthalpy 0.257981 Eh
Thermal correction to Gibbs Free Energy 0.196525 Eh
Sum of electronic and zero-point Energies -1569.271015 Eh
Sum of electronic and thermal Energies -1569.255428 Eh
Sum of electronic and thermal Enthalpies -1569.254483 Eh
Sum of electronic and thermal Free Energies -1569.315940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8831 4.6031 -0.2477 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1855 -107.8856 -114.6399 -6.8061 2.6382 1.3311

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