GENERAL INFO

Title: 000259601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O5
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: -1201.71660053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -2.6963 0.9990 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6770 -151.2233 -155.1249 9.4534 -3.4964 7.1091

JOB |

Energies

Energy Value Units
SCF Done: -1201.71663450 Eh
Zero-point correction 0.407638 Eh
Thermal correction to Energy 0.434038 Eh
Thermal correction to Enthalpy 0.434982 Eh
Thermal correction to Gibbs Free Energy 0.347517 Eh
Sum of electronic and zero-point Energies -1201.308996 Eh
Sum of electronic and thermal Energies -1201.282596 Eh
Sum of electronic and thermal Enthalpies -1201.281652 Eh
Sum of electronic and thermal Free Energies -1201.369118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9870 -2.4032 1.7971 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1080 -148.7759 -159.8563 7.0751 -4.9322 6.0172

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