GENERAL INFO

Title: 000003187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 5 O 5
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: -1237.37953378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0299 1.2009 0.8343 1.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6455 -139.8076 -140.6829 4.9461 -1.7614 1.7351

JOB |

Energies

Energy Value Units
SCF Done: -1237.37946258 Eh
Zero-point correction 0.451504 Eh
Thermal correction to Energy 0.480072 Eh
Thermal correction to Enthalpy 0.481016 Eh
Thermal correction to Gibbs Free Energy 0.386468 Eh
Sum of electronic and zero-point Energies -1236.927959 Eh
Sum of electronic and thermal Energies -1236.899390 Eh
Sum of electronic and thermal Enthalpies -1236.898446 Eh
Sum of electronic and thermal Free Energies -1236.992995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 -1.3005 0.6432 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7516 -139.2840 -140.9390 4.7348 2.3771 -1.5570

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