GENERAL INFO

Title: 000203182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 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: -1190.19066100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3573 1.5140 0.8198 4.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0149 -155.4409 -157.2746 -17.8064 -2.8367 4.3703

JOB |

Energies

Energy Value Units
SCF Done: -1190.19050336 Eh
Zero-point correction 0.491853 Eh
Thermal correction to Energy 0.520250 Eh
Thermal correction to Enthalpy 0.521194 Eh
Thermal correction to Gibbs Free Energy 0.428455 Eh
Sum of electronic and zero-point Energies -1189.698651 Eh
Sum of electronic and thermal Energies -1189.670254 Eh
Sum of electronic and thermal Enthalpies -1189.669309 Eh
Sum of electronic and thermal Free Energies -1189.762048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3693 1.3037 -1.0782 4.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8325 -156.5344 -155.5133 18.1886 -6.3374 -4.6002

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