GENERAL INFO

Title: 000279254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O4
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: -1217.71457543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3270 3.7755 -0.9205 4.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0654 -102.8628 -101.1762 9.5814 -0.0343 -1.0877

JOB |

Energies

Energy Value Units
SCF Done: -1217.71456806 Eh
Zero-point correction 0.173365 Eh
Thermal correction to Energy 0.188888 Eh
Thermal correction to Enthalpy 0.189832 Eh
Thermal correction to Gibbs Free Energy 0.128138 Eh
Sum of electronic and zero-point Energies -1217.541203 Eh
Sum of electronic and thermal Energies -1217.525680 Eh
Sum of electronic and thermal Enthalpies -1217.524736 Eh
Sum of electronic and thermal Free Energies -1217.586430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 3.8980 -0.4192 4.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7922 -102.7928 -101.1936 9.1976 2.1764 -1.8157

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