GENERAL INFO

Title: 000030043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21071
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: -1225.71343680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9607 0.6326 0.9136 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2930 -116.1926 -118.2880 -5.3529 -3.9676 -1.1166

JOB |

Energies

Energy Value Units
SCF Done: -1225.71331060 Eh
Zero-point correction 0.302381 Eh
Thermal correction to Energy 0.321231 Eh
Thermal correction to Enthalpy 0.322175 Eh
Thermal correction to Gibbs Free Energy 0.252443 Eh
Sum of electronic and zero-point Energies -1225.410929 Eh
Sum of electronic and thermal Energies -1225.392080 Eh
Sum of electronic and thermal Enthalpies -1225.391136 Eh
Sum of electronic and thermal Free Energies -1225.460868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9312 0.7845 -0.8209 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8276 -116.4166 -117.9996 6.4384 -3.2616 1.4156

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