GENERAL INFO

Title: 000041607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27286
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: -1115.04035022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1894 -2.0758 0.9377 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7563 -151.9541 -154.6150 -12.4663 5.6192 1.3714

JOB |

Energies

Energy Value Units
SCF Done: -1115.04013990 Eh
Zero-point correction 0.491699 Eh
Thermal correction to Energy 0.517161 Eh
Thermal correction to Enthalpy 0.518105 Eh
Thermal correction to Gibbs Free Energy 0.432011 Eh
Sum of electronic and zero-point Energies -1114.548441 Eh
Sum of electronic and thermal Energies -1114.522979 Eh
Sum of electronic and thermal Enthalpies -1114.522035 Eh
Sum of electronic and thermal Free Energies -1114.608129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 -2.2018 0.5472 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9971 -152.5649 -153.9551 -13.7751 2.5808 1.6683

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