GENERAL INFO

Title: 000236200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO3
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: -1700.16790452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6113 1.2894 -1.7191 6.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9274 -119.2548 -130.0107 12.1493 -1.6370 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1700.16790273 Eh
Zero-point correction 0.190925 Eh
Thermal correction to Energy 0.208069 Eh
Thermal correction to Enthalpy 0.209014 Eh
Thermal correction to Gibbs Free Energy 0.143287 Eh
Sum of electronic and zero-point Energies -1699.976978 Eh
Sum of electronic and thermal Energies -1699.959833 Eh
Sum of electronic and thermal Enthalpies -1699.958889 Eh
Sum of electronic and thermal Free Energies -1700.024616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6747 1.1523 -1.6039 6.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0472 -118.5329 -129.8299 11.7440 -1.9367 -0.6761

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