GENERAL INFO

Title: 000208373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -833.562110898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 -0.0165 1.3078 1.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5407 -116.7292 -124.8947 1.0767 3.9502 1.3835

JOB |

Energies

Energy Value Units
SCF Done: -833.562002697 Eh
Zero-point correction 0.464674 Eh
Thermal correction to Energy 0.489505 Eh
Thermal correction to Enthalpy 0.490449 Eh
Thermal correction to Gibbs Free Energy 0.409076 Eh
Sum of electronic and zero-point Energies -833.097329 Eh
Sum of electronic and thermal Energies -833.072498 Eh
Sum of electronic and thermal Enthalpies -833.071554 Eh
Sum of electronic and thermal Free Energies -833.152927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 0.6017 -1.0635 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6356 -119.5624 -124.0878 -0.3336 -2.5565 4.2370

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