GENERAL INFO

Title: 000251677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O3
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: -1142.61611865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6424 2.1504 0.0018 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0867 -109.5840 -93.6615 6.7744 0.0055 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1142.61612006 Eh
Zero-point correction 0.170859 Eh
Thermal correction to Energy 0.184718 Eh
Thermal correction to Enthalpy 0.185662 Eh
Thermal correction to Gibbs Free Energy 0.129343 Eh
Sum of electronic and zero-point Energies -1142.445261 Eh
Sum of electronic and thermal Energies -1142.431402 Eh
Sum of electronic and thermal Enthalpies -1142.430458 Eh
Sum of electronic and thermal Free Energies -1142.486777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 -2.1821 0.0000 2.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1347 -110.3509 -93.6617 -4.9353 -0.0011 -0.0021

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