GENERAL INFO

Title: 000216923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O3
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: -1180.66624918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5010 1.8578 0.2817 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9737 -104.7209 -101.8385 0.5540 -0.1807 -1.8343

JOB |

Energies

Energy Value Units
SCF Done: -1180.66622936 Eh
Zero-point correction 0.177646 Eh
Thermal correction to Energy 0.192358 Eh
Thermal correction to Enthalpy 0.193302 Eh
Thermal correction to Gibbs Free Energy 0.133120 Eh
Sum of electronic and zero-point Energies -1180.488583 Eh
Sum of electronic and thermal Energies -1180.473871 Eh
Sum of electronic and thermal Enthalpies -1180.472927 Eh
Sum of electronic and thermal Free Energies -1180.533109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3736 1.8754 0.3536 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5498 -105.1750 -100.7841 0.3077 1.8500 1.0070

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