GENERAL INFO

Title: 000040288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25740
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: -1115.03616696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 0.9725 1.1545 2.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6740 -136.0380 -153.9437 5.0594 -1.6599 2.4087

JOB |

Energies

Energy Value Units
SCF Done: -1115.03611569 Eh
Zero-point correction 0.491343 Eh
Thermal correction to Energy 0.517348 Eh
Thermal correction to Enthalpy 0.518292 Eh
Thermal correction to Gibbs Free Energy 0.432964 Eh
Sum of electronic and zero-point Energies -1114.544773 Eh
Sum of electronic and thermal Energies -1114.518768 Eh
Sum of electronic and thermal Enthalpies -1114.517824 Eh
Sum of electronic and thermal Free Energies -1114.603152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3342 -0.8666 -1.0905 2.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7245 -135.3055 -153.9981 -4.0752 1.8439 2.0147

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