GENERAL INFO

Title: 000039208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26435
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: -1115.04624806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1606 0.9832 2.8054 3.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4594 -149.7903 -150.8634 5.9818 1.7163 3.7133

JOB |

Energies

Energy Value Units
SCF Done: -1115.04614836 Eh
Zero-point correction 0.491383 Eh
Thermal correction to Energy 0.517601 Eh
Thermal correction to Enthalpy 0.518546 Eh
Thermal correction to Gibbs Free Energy 0.431437 Eh
Sum of electronic and zero-point Energies -1114.554765 Eh
Sum of electronic and thermal Energies -1114.528547 Eh
Sum of electronic and thermal Enthalpies -1114.527603 Eh
Sum of electronic and thermal Free Energies -1114.614711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1111 2.0677 2.1615 3.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3730 -147.2310 -153.4508 5.8273 0.0004 2.2177

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