GENERAL INFO

Title: 000130198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 6 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: -1329.23608194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 -2.1185 1.5521 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7281 -132.0742 -171.6737 -16.2042 -6.1041 -6.0752

JOB |

Energies

Energy Value Units
SCF Done: -1329.23603719 Eh
Zero-point correction 0.440973 Eh
Thermal correction to Energy 0.466245 Eh
Thermal correction to Enthalpy 0.467189 Eh
Thermal correction to Gibbs Free Energy 0.385744 Eh
Sum of electronic and zero-point Energies -1328.795064 Eh
Sum of electronic and thermal Energies -1328.769792 Eh
Sum of electronic and thermal Enthalpies -1328.768848 Eh
Sum of electronic and thermal Free Energies -1328.850293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 -2.3101 1.2249 2.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4118 -130.6801 -172.6618 -14.2714 -8.3476 0.0531

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