GENERAL INFO

Title: 000260462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21ClN2O4
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: -1529.37978602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3077 -0.6265 1.6009 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6509 -147.7692 -164.2942 -26.0882 5.7954 15.2124

JOB |

Energies

Energy Value Units
SCF Done: -1529.37961352 Eh
Zero-point correction 0.356447 Eh
Thermal correction to Energy 0.380333 Eh
Thermal correction to Enthalpy 0.381277 Eh
Thermal correction to Gibbs Free Energy 0.300136 Eh
Sum of electronic and zero-point Energies -1529.023166 Eh
Sum of electronic and thermal Energies -1528.999281 Eh
Sum of electronic and thermal Enthalpies -1528.998337 Eh
Sum of electronic and thermal Free Energies -1529.079477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 1.3308 -0.8210 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8359 -163.7312 -148.2861 28.0497 6.8180 10.1040

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