GENERAL INFO

Title: 000214700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O5
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: -1109.60142637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -2.5377 0.2015 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8736 -150.0004 -141.5492 -1.5185 -0.6849 -1.1502

JOB |

Energies

Energy Value Units
SCF Done: -1109.60133677 Eh
Zero-point correction 0.407594 Eh
Thermal correction to Energy 0.433469 Eh
Thermal correction to Enthalpy 0.434413 Eh
Thermal correction to Gibbs Free Energy 0.350598 Eh
Sum of electronic and zero-point Energies -1109.193743 Eh
Sum of electronic and thermal Energies -1109.167868 Eh
Sum of electronic and thermal Enthalpies -1109.166924 Eh
Sum of electronic and thermal Free Energies -1109.250738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5072 -2.2304 0.9426 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2192 -147.3312 -144.2739 3.1337 -1.8341 4.1506

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