GENERAL INFO

Title: 000233985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24Cl2N2O2
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: -1688.72667104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -1.0688 -2.6080 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1742 -134.5404 -139.1121 -0.6240 0.7800 -9.3636

JOB |

Energies

Energy Value Units
SCF Done: -1688.72661571 Eh
Zero-point correction 0.361279 Eh
Thermal correction to Energy 0.383957 Eh
Thermal correction to Enthalpy 0.384901 Eh
Thermal correction to Gibbs Free Energy 0.301355 Eh
Sum of electronic and zero-point Energies -1688.365337 Eh
Sum of electronic and thermal Energies -1688.342658 Eh
Sum of electronic and thermal Enthalpies -1688.341714 Eh
Sum of electronic and thermal Free Energies -1688.425261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 2.6952 0.8241 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1852 -147.9430 -127.3797 -0.2052 -0.9982 -0.9350

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