GENERAL INFO

Title: 000036638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 O 2
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: -1567.27997210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7689 1.5389 0.6890 2.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3404 -97.6462 -110.6340 4.6704 -1.9368 -2.0712

JOB |

Energies

Energy Value Units
SCF Done: -1567.28001790 Eh
Zero-point correction 0.208110 Eh
Thermal correction to Energy 0.225250 Eh
Thermal correction to Enthalpy 0.226194 Eh
Thermal correction to Gibbs Free Energy 0.161750 Eh
Sum of electronic and zero-point Energies -1567.071908 Eh
Sum of electronic and thermal Energies -1567.054768 Eh
Sum of electronic and thermal Enthalpies -1567.053823 Eh
Sum of electronic and thermal Free Energies -1567.118268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4417 1.4457 1.3432 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4178 -97.7842 -109.5179 4.8663 -4.7816 -0.6940

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