GENERAL INFO

Title: 000269914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClIN3O2
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: -1133.58554620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2078 1.4462 0.2919 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1861 -118.3312 -115.1880 1.9091 0.9295 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1133.58553910 Eh
Zero-point correction 0.174681 Eh
Thermal correction to Energy 0.190656 Eh
Thermal correction to Enthalpy 0.191600 Eh
Thermal correction to Gibbs Free Energy 0.126583 Eh
Sum of electronic and zero-point Energies -1133.410858 Eh
Sum of electronic and thermal Energies -1133.394883 Eh
Sum of electronic and thermal Enthalpies -1133.393939 Eh
Sum of electronic and thermal Free Energies -1133.458956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2095 1.4388 0.3200 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2984 -117.5903 -115.2304 0.3294 0.6465 0.2434

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