GENERAL INFO

Title: 000265930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O4
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: -1336.72462973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1894 7.5124 -0.1460 7.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6356 -101.5131 -118.8845 -14.6706 -5.4799 -2.0949

JOB |

Energies

Energy Value Units
SCF Done: -1336.72461640 Eh
Zero-point correction 0.281951 Eh
Thermal correction to Energy 0.303467 Eh
Thermal correction to Enthalpy 0.304411 Eh
Thermal correction to Gibbs Free Energy 0.228858 Eh
Sum of electronic and zero-point Energies -1336.442666 Eh
Sum of electronic and thermal Energies -1336.421149 Eh
Sum of electronic and thermal Enthalpies -1336.420205 Eh
Sum of electronic and thermal Free Energies -1336.495758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2204 -7.5036 0.1265 7.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6908 -100.5153 -118.7256 10.5602 5.3509 -1.5172

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