GENERAL INFO

Title: 000234751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO3
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: -1706.08503830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 0.4770 0.7981 2.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2132 -144.5889 -123.5056 0.6218 -0.0565 -2.2595

JOB |

Energies

Energy Value Units
SCF Done: -1706.08506715 Eh
Zero-point correction 0.302499 Eh
Thermal correction to Energy 0.324670 Eh
Thermal correction to Enthalpy 0.325614 Eh
Thermal correction to Gibbs Free Energy 0.248229 Eh
Sum of electronic and zero-point Energies -1705.782568 Eh
Sum of electronic and thermal Energies -1705.760397 Eh
Sum of electronic and thermal Enthalpies -1705.759453 Eh
Sum of electronic and thermal Free Energies -1705.836838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5861 0.6137 0.8271 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6135 -144.7741 -123.0781 1.4068 0.5777 0.0735

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