GENERAL INFO

Title: 000191241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 4 O 6
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: -1216.79155275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5791 0.6578 4.7915 8.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7649 -125.5365 -147.3578 -8.1033 -5.7393 1.7498

JOB |

Energies

Energy Value Units
SCF Done: -1216.79153044 Eh
Zero-point correction 0.391107 Eh
Thermal correction to Energy 0.417671 Eh
Thermal correction to Enthalpy 0.418616 Eh
Thermal correction to Gibbs Free Energy 0.328449 Eh
Sum of electronic and zero-point Energies -1216.400424 Eh
Sum of electronic and thermal Energies -1216.373859 Eh
Sum of electronic and thermal Enthalpies -1216.372915 Eh
Sum of electronic and thermal Free Energies -1216.463081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0541 1.9904 -5.1037 8.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6755 -135.1193 -148.4669 23.0078 -9.0382 0.2810

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