GENERAL INFO

Title: 000102908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -808.926360038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 -2.5551 2.5272 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3302 -111.2085 -119.4579 -0.7657 -6.3102 4.8948

JOB |

Energies

Energy Value Units
SCF Done: -808.926278613 Eh
Zero-point correction 0.390930 Eh
Thermal correction to Energy 0.411407 Eh
Thermal correction to Enthalpy 0.412351 Eh
Thermal correction to Gibbs Free Energy 0.342601 Eh
Sum of electronic and zero-point Energies -808.535348 Eh
Sum of electronic and thermal Energies -808.514872 Eh
Sum of electronic and thermal Enthalpies -808.513928 Eh
Sum of electronic and thermal Free Energies -808.583678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 -2.8799 -2.3704 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2370 -111.9558 -119.2185 0.6280 -5.8222 -5.8650

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