GENERAL INFO

Title: 000032154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 1 O 1
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: -1512.96120611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2871 -2.3102 -0.9262 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8809 -111.9542 -109.3984 -2.5809 -0.9780 -0.4578

JOB |

Energies

Energy Value Units
SCF Done: -1512.96122416 Eh
Zero-point correction 0.196770 Eh
Thermal correction to Energy 0.213371 Eh
Thermal correction to Enthalpy 0.214316 Eh
Thermal correction to Gibbs Free Energy 0.151299 Eh
Sum of electronic and zero-point Energies -1512.764454 Eh
Sum of electronic and thermal Energies -1512.747853 Eh
Sum of electronic and thermal Enthalpies -1512.746908 Eh
Sum of electronic and thermal Free Energies -1512.809925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1945 2.3616 -1.0166 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0206 -111.9780 -109.3862 -3.8994 1.6549 0.4864

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