GENERAL INFO

Title: 000060347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 2
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: -1225.69843383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6867 -7.0800 0.8843 7.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0873 -113.9903 -119.7315 4.6082 10.6701 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1225.69847811 Eh
Zero-point correction 0.301836 Eh
Thermal correction to Energy 0.321907 Eh
Thermal correction to Enthalpy 0.322852 Eh
Thermal correction to Gibbs Free Energy 0.249497 Eh
Sum of electronic and zero-point Energies -1225.396642 Eh
Sum of electronic and thermal Energies -1225.376571 Eh
Sum of electronic and thermal Enthalpies -1225.375626 Eh
Sum of electronic and thermal Free Energies -1225.448981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 6.8653 1.7670 7.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0723 -111.2058 -119.6937 6.3888 -10.3261 -0.8177

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