GENERAL INFO

Title: 000294108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185488
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: -845.072566081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8716 -2.4438 -3.3258 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8703 -107.7269 -117.9117 -3.0094 5.8965 -4.1490

JOB |

Energies

Energy Value Units
SCF Done: -845.072462777 Eh
Zero-point correction 0.384116 Eh
Thermal correction to Energy 0.404556 Eh
Thermal correction to Enthalpy 0.405500 Eh
Thermal correction to Gibbs Free Energy 0.330302 Eh
Sum of electronic and zero-point Energies -844.688346 Eh
Sum of electronic and thermal Energies -844.667907 Eh
Sum of electronic and thermal Enthalpies -844.666963 Eh
Sum of electronic and thermal Free Energies -844.742161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8061 2.8909 -3.0085 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6369 -108.5013 -116.8826 -3.1502 -6.7696 5.5796

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