GENERAL INFO

Title: 000086001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54011
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: -1218.48367436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2738 3.1041 1.0550 10.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7427 -163.1552 -156.8235 5.4971 0.9476 6.4630

JOB |

Energies

Energy Value Units
SCF Done: -1218.48360868 Eh
Zero-point correction 0.400986 Eh
Thermal correction to Energy 0.426368 Eh
Thermal correction to Enthalpy 0.427312 Eh
Thermal correction to Gibbs Free Energy 0.340291 Eh
Sum of electronic and zero-point Energies -1218.082623 Eh
Sum of electronic and thermal Energies -1218.057240 Eh
Sum of electronic and thermal Enthalpies -1218.056296 Eh
Sum of electronic and thermal Free Energies -1218.143317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1627 -3.2321 -1.6010 10.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0766 -164.2748 -155.5659 -6.0916 -2.1073 5.8247

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