GENERAL INFO

Title: 000055985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36829
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: -1143.63547993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7444 2.6405 -3.4719 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4495 -156.2575 -145.4900 -15.5480 3.5949 0.5734

JOB |

Energies

Energy Value Units
SCF Done: -1143.63546133 Eh
Zero-point correction 0.412627 Eh
Thermal correction to Energy 0.438586 Eh
Thermal correction to Enthalpy 0.439530 Eh
Thermal correction to Gibbs Free Energy 0.355368 Eh
Sum of electronic and zero-point Energies -1143.222835 Eh
Sum of electronic and thermal Energies -1143.196875 Eh
Sum of electronic and thermal Enthalpies -1143.195931 Eh
Sum of electronic and thermal Free Energies -1143.280094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6954 3.0013 3.1930 4.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7047 -156.8716 -144.9152 15.4349 3.3108 1.2671

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