GENERAL INFO

Title: 000054534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 3
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: -1115.02243663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0512 2.8390 0.4334 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9999 -150.8829 -153.5437 -8.3781 -3.3787 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -1115.02240951 Eh
Zero-point correction 0.491920 Eh
Thermal correction to Energy 0.519107 Eh
Thermal correction to Enthalpy 0.520051 Eh
Thermal correction to Gibbs Free Energy 0.428622 Eh
Sum of electronic and zero-point Energies -1114.530489 Eh
Sum of electronic and thermal Energies -1114.503303 Eh
Sum of electronic and thermal Enthalpies -1114.502359 Eh
Sum of electronic and thermal Free Energies -1114.593788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9380 2.9240 0.3854 3.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3315 -151.5239 -153.6501 -7.2004 -1.9846 -0.9039

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