GENERAL INFO

Title: 000180711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1142.58923488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6674 -6.7541 -6.0263 10.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9856 -153.8406 -142.9948 15.8666 16.3855 -1.0146

JOB |

Energies

Energy Value Units
SCF Done: -1142.58926948 Eh
Zero-point correction 0.392108 Eh
Thermal correction to Energy 0.418040 Eh
Thermal correction to Enthalpy 0.418984 Eh
Thermal correction to Gibbs Free Energy 0.330972 Eh
Sum of electronic and zero-point Energies -1142.197161 Eh
Sum of electronic and thermal Energies -1142.171230 Eh
Sum of electronic and thermal Enthalpies -1142.170285 Eh
Sum of electronic and thermal Free Energies -1142.258297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7002 8.6459 -2.6215 10.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2653 -152.2813 -145.3635 21.3469 -3.8948 -0.5024

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