GENERAL INFO

Title: 000128236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1259.40063285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4033 5.2487 0.6722 7.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6787 -148.1476 -160.6681 -1.8115 19.4937 -0.7989

JOB |

Energies

Energy Value Units
SCF Done: -1259.40058599 Eh
Zero-point correction 0.467558 Eh
Thermal correction to Energy 0.497405 Eh
Thermal correction to Enthalpy 0.498349 Eh
Thermal correction to Gibbs Free Energy 0.405052 Eh
Sum of electronic and zero-point Energies -1258.933028 Eh
Sum of electronic and thermal Energies -1258.903181 Eh
Sum of electronic and thermal Enthalpies -1258.902237 Eh
Sum of electronic and thermal Free Energies -1258.995534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3060 5.0415 -1.9056 7.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8953 -147.0787 -149.3388 10.2623 10.0621 1.1122

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