GENERAL INFO

Title: 000191115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 4 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: -1143.84252547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8929 1.3697 2.4107 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5000 -141.5374 -135.1831 -2.1491 -22.7826 2.0152

JOB |

Energies

Energy Value Units
SCF Done: -1143.84238466 Eh
Zero-point correction 0.418462 Eh
Thermal correction to Energy 0.443429 Eh
Thermal correction to Enthalpy 0.444373 Eh
Thermal correction to Gibbs Free Energy 0.360992 Eh
Sum of electronic and zero-point Energies -1143.423922 Eh
Sum of electronic and thermal Energies -1143.398956 Eh
Sum of electronic and thermal Enthalpies -1143.398012 Eh
Sum of electronic and thermal Free Energies -1143.481393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6895 1.4950 -2.6454 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9209 -142.7101 -136.4854 6.2344 -25.4727 0.9792

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