GENERAL INFO

Title: 000059539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 4 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.96938580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3138 -5.5807 -1.0722 18.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5283 -118.4951 -126.3358 -10.6484 -0.0811 1.8921

JOB |

Energies

Energy Value Units
SCF Done: -1030.96934925 Eh
Zero-point correction 0.418145 Eh
Thermal correction to Energy 0.443192 Eh
Thermal correction to Enthalpy 0.444136 Eh
Thermal correction to Gibbs Free Energy 0.361867 Eh
Sum of electronic and zero-point Energies -1030.551204 Eh
Sum of electronic and thermal Energies -1030.526157 Eh
Sum of electronic and thermal Enthalpies -1030.525213 Eh
Sum of electronic and thermal Free Energies -1030.607483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1188 -4.4138 -1.2499 17.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0424 -120.8821 -126.1791 -6.1486 -0.1973 1.9019

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