GENERAL INFO

Title: 000289371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183435
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: -1217.75449444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2933 3.2187 0.1128 4.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0203 -109.7718 -99.2701 23.6757 0.3402 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1217.75449233 Eh
Zero-point correction 0.176280 Eh
Thermal correction to Energy 0.191609 Eh
Thermal correction to Enthalpy 0.192553 Eh
Thermal correction to Gibbs Free Energy 0.131906 Eh
Sum of electronic and zero-point Energies -1217.578212 Eh
Sum of electronic and thermal Energies -1217.562883 Eh
Sum of electronic and thermal Enthalpies -1217.561939 Eh
Sum of electronic and thermal Free Energies -1217.622587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -3.4267 -0.0024 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4810 -108.2060 -99.2672 24.2934 0.0054 -0.0116

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