GENERAL INFO

Title: 000009295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 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: -1060.94256004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3959 -2.4906 3.1925 4.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8307 -148.6979 -147.7330 -2.9958 0.8891 2.6157

JOB |

Energies

Energy Value Units
SCF Done: -1060.94256547 Eh
Zero-point correction 0.492625 Eh
Thermal correction to Energy 0.520992 Eh
Thermal correction to Enthalpy 0.521937 Eh
Thermal correction to Gibbs Free Energy 0.430041 Eh
Sum of electronic and zero-point Energies -1060.449940 Eh
Sum of electronic and thermal Energies -1060.421573 Eh
Sum of electronic and thermal Enthalpies -1060.420629 Eh
Sum of electronic and thermal Free Energies -1060.512524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5008 1.9863 3.4850 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5565 -148.6281 -148.8201 -2.4970 -0.7830 -3.3941

Report data Creative Commons License
This HTML file Creative Commons License