GENERAL INFO

Title: 000064656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 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: -940.523532056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3024 0.8364 -0.1944 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3572 -129.7029 -130.5422 0.6336 -5.0530 2.7063

JOB |

Energies

Energy Value Units
SCF Done: -940.523480474 Eh
Zero-point correction 0.438710 Eh
Thermal correction to Energy 0.459947 Eh
Thermal correction to Enthalpy 0.460891 Eh
Thermal correction to Gibbs Free Energy 0.386896 Eh
Sum of electronic and zero-point Energies -940.084771 Eh
Sum of electronic and thermal Energies -940.063534 Eh
Sum of electronic and thermal Enthalpies -940.062590 Eh
Sum of electronic and thermal Free Energies -940.136585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 -0.8501 -0.1693 1.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2926 -131.8603 -128.3382 -2.4749 4.5703 2.1360

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