GENERAL INFO

Title: 000213146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO3
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: -1586.04471413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 2.5070 1.4515 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0655 -114.3163 -110.7412 7.6896 -3.6586 2.1882

JOB |

Energies

Energy Value Units
SCF Done: -1586.04468964 Eh
Zero-point correction 0.175214 Eh
Thermal correction to Energy 0.190938 Eh
Thermal correction to Enthalpy 0.191882 Eh
Thermal correction to Gibbs Free Energy 0.128685 Eh
Sum of electronic and zero-point Energies -1585.869476 Eh
Sum of electronic and thermal Energies -1585.853752 Eh
Sum of electronic and thermal Enthalpies -1585.852808 Eh
Sum of electronic and thermal Free Energies -1585.916004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3365 2.6590 -1.1214 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7080 -112.9529 -111.1626 -7.5326 -5.2096 -2.4056

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