GENERAL INFO

Title: 000281832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O5
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: -1293.77683271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2607 -0.0048 1.2074 4.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8632 -156.0080 -160.1335 -20.0704 9.7676 3.1418

JOB |

Energies

Energy Value Units
SCF Done: -1293.77683169 Eh
Zero-point correction 0.407508 Eh
Thermal correction to Energy 0.435001 Eh
Thermal correction to Enthalpy 0.435946 Eh
Thermal correction to Gibbs Free Energy 0.348698 Eh
Sum of electronic and zero-point Energies -1293.369323 Eh
Sum of electronic and thermal Energies -1293.341830 Eh
Sum of electronic and thermal Enthalpies -1293.340886 Eh
Sum of electronic and thermal Free Energies -1293.428134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3034 -0.2899 1.0081 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7307 -154.7125 -162.3318 -17.1169 -13.1218 -2.3740

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