GENERAL INFO

Title: 000124899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 5 O 4
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: -1197.88111728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 8.3516 1.5072 8.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1520 -127.7872 -145.6630 26.0326 3.4846 -2.2678

JOB |

Energies

Energy Value Units
SCF Done: -1197.88101024 Eh
Zero-point correction 0.407950 Eh
Thermal correction to Energy 0.434407 Eh
Thermal correction to Enthalpy 0.435351 Eh
Thermal correction to Gibbs Free Energy 0.349773 Eh
Sum of electronic and zero-point Energies -1197.473060 Eh
Sum of electronic and thermal Energies -1197.446603 Eh
Sum of electronic and thermal Enthalpies -1197.445659 Eh
Sum of electronic and thermal Free Energies -1197.531237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 8.5200 -2.0235 8.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7517 -120.5048 -145.8284 -18.5203 4.6842 0.3213

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