GENERAL INFO

Title: 000232658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -805.794775657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5165 -0.7511 1.3590 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0296 -102.7219 -104.5857 -14.9928 -7.6180 -0.3663

JOB |

Energies

Energy Value Units
SCF Done: -805.794752305 Eh
Zero-point correction 0.356122 Eh
Thermal correction to Energy 0.375946 Eh
Thermal correction to Enthalpy 0.376890 Eh
Thermal correction to Gibbs Free Energy 0.304739 Eh
Sum of electronic and zero-point Energies -805.438630 Eh
Sum of electronic and thermal Energies -805.418806 Eh
Sum of electronic and thermal Enthalpies -805.417862 Eh
Sum of electronic and thermal Free Energies -805.490014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5171 -0.6849 1.3927 2.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5316 -102.7703 -104.4259 -15.5710 -6.9779 -0.3086

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