GENERAL INFO

Title: 000034987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 3 N 4
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: -2105.93445362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9929 -1.8041 0.3659 5.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0255 -141.2241 -141.7048 7.6302 -2.9163 -0.3753

JOB |

Energies

Energy Value Units
SCF Done: -2105.93426770 Eh
Zero-point correction 0.326326 Eh
Thermal correction to Energy 0.348735 Eh
Thermal correction to Enthalpy 0.349679 Eh
Thermal correction to Gibbs Free Energy 0.274793 Eh
Sum of electronic and zero-point Energies -2105.607941 Eh
Sum of electronic and thermal Energies -2105.585533 Eh
Sum of electronic and thermal Enthalpies -2105.584588 Eh
Sum of electronic and thermal Free Energies -2105.659475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1621 1.2266 -0.4093 5.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2510 -138.5792 -141.9327 5.3291 -0.0918 0.5816

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