GENERAL INFO

Title: 000246664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O4
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: -920.239806216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5573 -1.9489 2.9034 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4483 -102.2243 -120.8621 -0.5588 0.3557 1.3773

JOB |

Energies

Energy Value Units
SCF Done: -920.239719865 Eh
Zero-point correction 0.385318 Eh
Thermal correction to Energy 0.408721 Eh
Thermal correction to Enthalpy 0.409665 Eh
Thermal correction to Gibbs Free Energy 0.331345 Eh
Sum of electronic and zero-point Energies -919.854402 Eh
Sum of electronic and thermal Energies -919.830999 Eh
Sum of electronic and thermal Enthalpies -919.830055 Eh
Sum of electronic and thermal Free Energies -919.908375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7381 1.7570 2.9838 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4610 -101.9801 -121.3782 0.5404 -0.3847 -0.6271

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