GENERAL INFO

Title: 000264617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O4
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: -1335.47812600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2047 7.2183 1.3385 7.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1537 -117.5757 -113.5425 28.5056 -13.5498 -0.0609

JOB |

Energies

Energy Value Units
SCF Done: -1335.47812791 Eh
Zero-point correction 0.259747 Eh
Thermal correction to Energy 0.279384 Eh
Thermal correction to Enthalpy 0.280328 Eh
Thermal correction to Gibbs Free Energy 0.208881 Eh
Sum of electronic and zero-point Energies -1335.218381 Eh
Sum of electronic and thermal Energies -1335.198744 Eh
Sum of electronic and thermal Enthalpies -1335.197800 Eh
Sum of electronic and thermal Free Energies -1335.269247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2787 6.5246 2.7541 7.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6899 -107.9561 -113.2005 27.8424 -5.1954 -3.9415

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