GENERAL INFO

Title: 000230318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140907
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: -1217.72340173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3155 2.3385 -0.5009 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9403 -109.6057 -102.1867 3.0685 -0.2921 4.7095

JOB |

Energies

Energy Value Units
SCF Done: -1217.72337726 Eh
Zero-point correction 0.174774 Eh
Thermal correction to Energy 0.190729 Eh
Thermal correction to Enthalpy 0.191673 Eh
Thermal correction to Gibbs Free Energy 0.129053 Eh
Sum of electronic and zero-point Energies -1217.548603 Eh
Sum of electronic and thermal Energies -1217.532649 Eh
Sum of electronic and thermal Enthalpies -1217.531705 Eh
Sum of electronic and thermal Free Energies -1217.594324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4275 -2.1538 0.5730 4.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7063 -111.6496 -100.1693 4.2771 -0.7268 -0.1179

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