GENERAL INFO

Title: 000148087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 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: -1368.88887202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.0040 -0.0051 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3732 -148.6150 -169.2395 13.8949 -0.7567 -0.9769

JOB |

Energies

Energy Value Units
SCF Done: -1368.88883979 Eh
Zero-point correction 0.407731 Eh
Thermal correction to Energy 0.438058 Eh
Thermal correction to Enthalpy 0.439002 Eh
Thermal correction to Gibbs Free Energy 0.343240 Eh
Sum of electronic and zero-point Energies -1368.481109 Eh
Sum of electronic and thermal Energies -1368.450782 Eh
Sum of electronic and thermal Enthalpies -1368.449838 Eh
Sum of electronic and thermal Free Energies -1368.545600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -0.0027 0.0061 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9735 -152.5384 -166.7093 -11.4120 5.4416 -6.5359

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