GENERAL INFO

Title: 000276383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O2
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: -769.777175897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 2.4724 -0.0418 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7035 -120.0520 -102.2911 -0.0728 0.4120 0.3196

JOB |

Energies

Energy Value Units
SCF Done: -769.777162600 Eh
Zero-point correction 0.376090 Eh
Thermal correction to Energy 0.396957 Eh
Thermal correction to Enthalpy 0.397901 Eh
Thermal correction to Gibbs Free Energy 0.322422 Eh
Sum of electronic and zero-point Energies -769.401073 Eh
Sum of electronic and thermal Energies -769.380206 Eh
Sum of electronic and thermal Enthalpies -769.379262 Eh
Sum of electronic and thermal Free Energies -769.454741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.4727 0.0059 2.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7162 -119.6058 -102.2726 0.0166 -0.6477 0.0230

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