GENERAL INFO

Title: 000024033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 O 2
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: -986.991546199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9778 -0.6104 -0.2006 1.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1232 -142.6203 -142.8567 -0.8477 -4.2876 -2.0680

JOB |

Energies

Energy Value Units
SCF Done: -986.991765634 Eh
Zero-point correction 0.522701 Eh
Thermal correction to Energy 0.544854 Eh
Thermal correction to Enthalpy 0.545798 Eh
Thermal correction to Gibbs Free Energy 0.472078 Eh
Sum of electronic and zero-point Energies -986.469065 Eh
Sum of electronic and thermal Energies -986.446912 Eh
Sum of electronic and thermal Enthalpies -986.445968 Eh
Sum of electronic and thermal Free Energies -986.519687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0457 0.4793 0.2157 1.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0320 -142.6075 -142.9608 0.0521 4.0194 -2.5757

Report data Creative Commons License
This HTML file Creative Commons License