GENERAL INFO

Title: 000258844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O3
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: -844.944394113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9061 -1.5338 1.3865 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9215 -110.8082 -117.3600 -1.8220 -1.0785 5.9120

JOB |

Energies

Energy Value Units
SCF Done: -844.944318135 Eh
Zero-point correction 0.378302 Eh
Thermal correction to Energy 0.400446 Eh
Thermal correction to Enthalpy 0.401391 Eh
Thermal correction to Gibbs Free Energy 0.324068 Eh
Sum of electronic and zero-point Energies -844.566017 Eh
Sum of electronic and thermal Energies -844.543872 Eh
Sum of electronic and thermal Enthalpies -844.542928 Eh
Sum of electronic and thermal Free Energies -844.620250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0560 -0.9836 1.4535 4.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4933 -110.1172 -118.1492 -2.3792 -1.5125 5.0230

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