GENERAL INFO

Title: 000251588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2NO3
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: -1740.63691199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8973 1.3810 -0.7956 2.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8516 -142.2966 -125.1062 3.9578 21.2409 -9.4635

JOB |

Energies

Energy Value Units
SCF Done: -1740.63688899 Eh
Zero-point correction 0.244094 Eh
Thermal correction to Energy 0.263215 Eh
Thermal correction to Enthalpy 0.264159 Eh
Thermal correction to Gibbs Free Energy 0.192459 Eh
Sum of electronic and zero-point Energies -1740.392795 Eh
Sum of electronic and thermal Energies -1740.373674 Eh
Sum of electronic and thermal Enthalpies -1740.372730 Eh
Sum of electronic and thermal Free Energies -1740.444430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9519 0.9121 -1.2237 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2009 -147.9654 -120.8590 11.5374 18.8951 -1.9960

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