GENERAL INFO

Title: 000208896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 5 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: -1352.32657303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 -5.0090 2.0594 5.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2115 -144.6963 -174.5637 22.6948 3.1856 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1352.32652937 Eh
Zero-point correction 0.471903 Eh
Thermal correction to Energy 0.502985 Eh
Thermal correction to Enthalpy 0.503929 Eh
Thermal correction to Gibbs Free Energy 0.404468 Eh
Sum of electronic and zero-point Energies -1351.854626 Eh
Sum of electronic and thermal Energies -1351.823544 Eh
Sum of electronic and thermal Enthalpies -1351.822600 Eh
Sum of electronic and thermal Free Energies -1351.922061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1257 -3.5914 -0.3141 5.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2389 -155.8148 -174.4609 14.7539 0.1019 -3.5672

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