GENERAL INFO

Title: 000213168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24Cl2N2O4
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: -1839.03305887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8873 0.2085 0.1418 0.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5952 -141.4649 -155.5192 -6.4859 3.7009 -11.6178

JOB |

Energies

Energy Value Units
SCF Done: -1839.03295867 Eh
Zero-point correction 0.370248 Eh
Thermal correction to Energy 0.395193 Eh
Thermal correction to Enthalpy 0.396137 Eh
Thermal correction to Gibbs Free Energy 0.313133 Eh
Sum of electronic and zero-point Energies -1838.662711 Eh
Sum of electronic and thermal Energies -1838.637766 Eh
Sum of electronic and thermal Enthalpies -1838.636822 Eh
Sum of electronic and thermal Free Energies -1838.719825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -0.7145 -0.1271 0.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8172 -131.9439 -141.5572 -15.1800 10.8271 -0.2477

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