GENERAL INFO

Title: 000194947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 4 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: -1257.02911356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3201 3.1870 6.2558 7.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0479 -147.9088 -137.4872 25.9061 -14.5229 -11.8639

JOB |

Energies

Energy Value Units
SCF Done: -1257.02905752 Eh
Zero-point correction 0.426970 Eh
Thermal correction to Energy 0.453120 Eh
Thermal correction to Enthalpy 0.454064 Eh
Thermal correction to Gibbs Free Energy 0.369700 Eh
Sum of electronic and zero-point Energies -1256.602087 Eh
Sum of electronic and thermal Energies -1256.575938 Eh
Sum of electronic and thermal Enthalpies -1256.574993 Eh
Sum of electronic and thermal Free Energies -1256.659357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4527 1.7512 -6.7322 7.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7338 -158.0546 -140.8128 -29.8194 -13.8527 9.6640

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