GENERAL INFO

Title: 000064899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 O 5
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: -1319.39577628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4594 -2.3658 -0.7249 4.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3772 -169.6091 -168.5617 -9.7074 44.8909 -8.3684

JOB |

Energies

Energy Value Units
SCF Done: -1319.39551484 Eh
Zero-point correction 0.491866 Eh
Thermal correction to Energy 0.519943 Eh
Thermal correction to Enthalpy 0.520887 Eh
Thermal correction to Gibbs Free Energy 0.431095 Eh
Sum of electronic and zero-point Energies -1318.903649 Eh
Sum of electronic and thermal Energies -1318.875572 Eh
Sum of electronic and thermal Enthalpies -1318.874627 Eh
Sum of electronic and thermal Free Energies -1318.964420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5070 2.0609 1.2457 4.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4942 -168.0277 -173.5653 16.7784 -41.9404 -6.5243

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