GENERAL INFO

Title: 000047189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30528
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): 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: -808.921446780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 -2.5158 -0.1001 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6361 -110.7926 -110.7027 4.5490 0.4311 2.3612

JOB |

Energies

Energy Value Units
SCF Done: -808.921496297 Eh
Zero-point correction 0.390676 Eh
Thermal correction to Energy 0.412462 Eh
Thermal correction to Enthalpy 0.413407 Eh
Thermal correction to Gibbs Free Energy 0.336396 Eh
Sum of electronic and zero-point Energies -808.530820 Eh
Sum of electronic and thermal Energies -808.509034 Eh
Sum of electronic and thermal Enthalpies -808.508090 Eh
Sum of electronic and thermal Free Energies -808.585100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 2.0653 1.9232 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0185 -107.2470 -111.7935 -1.3830 0.0393 1.1903

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