GENERAL INFO

Title: 000059945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 1
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: -807.706170370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 -3.7346 -1.8709 4.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2114 -113.6869 -111.2890 -3.2254 -1.6142 1.5771

JOB |

Energies

Energy Value Units
SCF Done: -807.706175520 Eh
Zero-point correction 0.369161 Eh
Thermal correction to Energy 0.389712 Eh
Thermal correction to Enthalpy 0.390656 Eh
Thermal correction to Gibbs Free Energy 0.318772 Eh
Sum of electronic and zero-point Energies -807.337015 Eh
Sum of electronic and thermal Energies -807.316463 Eh
Sum of electronic and thermal Enthalpies -807.315519 Eh
Sum of electronic and thermal Free Energies -807.387403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6959 3.4961 1.9937 4.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4870 -113.6151 -111.2297 3.0913 1.2836 1.4665

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