GENERAL INFO

Title: 000064822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 4
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: -1201.79309982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6122 0.6994 -0.1459 4.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0035 -90.6283 -97.5258 0.6463 7.2494 0.1853

JOB |

Energies

Energy Value Units
SCF Done: -1201.79310362 Eh
Zero-point correction 0.188378 Eh
Thermal correction to Energy 0.204232 Eh
Thermal correction to Enthalpy 0.205176 Eh
Thermal correction to Gibbs Free Energy 0.142176 Eh
Sum of electronic and zero-point Energies -1201.604725 Eh
Sum of electronic and thermal Energies -1201.588871 Eh
Sum of electronic and thermal Enthalpies -1201.587927 Eh
Sum of electronic and thermal Free Energies -1201.650928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5999 -0.7888 0.0737 4.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7526 -90.8258 -97.5848 -0.6508 -6.7845 0.5806

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