GENERAL INFO

Title: 000071983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1218.61930119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -6.6509 0.1120 6.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1917 -160.6939 -155.0176 8.7225 11.5092 -2.5360

JOB |

Energies

Energy Value Units
SCF Done: -1218.61927493 Eh
Zero-point correction 0.404256 Eh
Thermal correction to Energy 0.430293 Eh
Thermal correction to Enthalpy 0.431237 Eh
Thermal correction to Gibbs Free Energy 0.344454 Eh
Sum of electronic and zero-point Energies -1218.215019 Eh
Sum of electronic and thermal Energies -1218.188982 Eh
Sum of electronic and thermal Enthalpies -1218.188038 Eh
Sum of electronic and thermal Free Energies -1218.274821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9906 6.4413 -1.6889 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3811 -162.2721 -154.2361 -11.7779 -9.0116 -0.5698

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