GENERAL INFO

Title: 000155774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 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: -1163.58652486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -1.8687 2.7957 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9781 -165.8339 -131.9962 -5.0053 6.8813 -7.3147

JOB |

Energies

Energy Value Units
SCF Done: -1163.58643300 Eh
Zero-point correction 0.406963 Eh
Thermal correction to Energy 0.430543 Eh
Thermal correction to Enthalpy 0.431487 Eh
Thermal correction to Gibbs Free Energy 0.353994 Eh
Sum of electronic and zero-point Energies -1163.179470 Eh
Sum of electronic and thermal Energies -1163.155890 Eh
Sum of electronic and thermal Enthalpies -1163.154946 Eh
Sum of electronic and thermal Free Energies -1163.232439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 1.6356 -2.8881 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4735 -168.0483 -131.7684 0.6971 -8.4529 -3.2911

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