GENERAL INFO

Title: 000036050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24084
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: -833.568090690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -0.2412 -1.9168 2.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0913 -117.8092 -124.1520 -1.0876 7.4324 -0.1796

JOB |

Energies

Energy Value Units
SCF Done: -833.568072060 Eh
Zero-point correction 0.465145 Eh
Thermal correction to Energy 0.490431 Eh
Thermal correction to Enthalpy 0.491375 Eh
Thermal correction to Gibbs Free Energy 0.407290 Eh
Sum of electronic and zero-point Energies -833.102927 Eh
Sum of electronic and thermal Energies -833.077641 Eh
Sum of electronic and thermal Enthalpies -833.076697 Eh
Sum of electronic and thermal Free Energies -833.160782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 0.7137 1.8188 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4875 -118.2887 -125.4375 -0.6987 -7.4443 -0.6791

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