GENERAL INFO

Title: 000176798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1604.01453174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3952 0.0417 4.4367 6.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3572 -110.6390 -111.2846 -1.0435 -6.2210 4.2212

JOB |

Energies

Energy Value Units
SCF Done: -1604.01449413 Eh
Zero-point correction 0.186623 Eh
Thermal correction to Energy 0.205014 Eh
Thermal correction to Enthalpy 0.205958 Eh
Thermal correction to Gibbs Free Energy 0.137076 Eh
Sum of electronic and zero-point Energies -1603.827871 Eh
Sum of electronic and thermal Energies -1603.809480 Eh
Sum of electronic and thermal Enthalpies -1603.808536 Eh
Sum of electronic and thermal Free Energies -1603.877418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5055 -1.0832 4.1863 6.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9980 -108.7031 -113.7834 -2.3715 5.0995 -3.4002

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