GENERAL INFO

Title: 000121906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 6 O 6
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: -1478.42698839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7016 6.2360 2.4303 7.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3012 -191.3315 -174.7393 3.6793 -1.2554 8.6895

JOB |

Energies

Energy Value Units
SCF Done: -1478.42695580 Eh
Zero-point correction 0.428039 Eh
Thermal correction to Energy 0.455680 Eh
Thermal correction to Enthalpy 0.456624 Eh
Thermal correction to Gibbs Free Energy 0.366045 Eh
Sum of electronic and zero-point Energies -1477.998917 Eh
Sum of electronic and thermal Energies -1477.971276 Eh
Sum of electronic and thermal Enthalpies -1477.970331 Eh
Sum of electronic and thermal Free Energies -1478.060911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0805 -4.1724 5.6211 7.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2823 -194.1071 -170.6398 -1.3952 1.4447 4.0084

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