GENERAL INFO

Title: 000042379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1076.98053891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1721 4.6708 -3.2183 5.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9321 -158.6126 -140.9289 7.8937 8.2684 5.1630

JOB |

Energies

Energy Value Units
SCF Done: -1076.98053648 Eh
Zero-point correction 0.483480 Eh
Thermal correction to Energy 0.511409 Eh
Thermal correction to Enthalpy 0.512354 Eh
Thermal correction to Gibbs Free Energy 0.418944 Eh
Sum of electronic and zero-point Energies -1076.497056 Eh
Sum of electronic and thermal Energies -1076.469127 Eh
Sum of electronic and thermal Enthalpies -1076.468183 Eh
Sum of electronic and thermal Free Energies -1076.561593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4399 4.6818 -3.1759 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7956 -161.1454 -140.9474 7.0376 8.5952 4.8431

Report data Creative Commons License
This HTML file Creative Commons License