GENERAL INFO

Title: 000210564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -810.139962737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7859 3.2599 2.3433 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8934 -128.9233 -122.1193 1.5319 -0.8092 -10.0878

JOB |

Energies

Energy Value Units
SCF Done: -810.139883842 Eh
Zero-point correction 0.419886 Eh
Thermal correction to Energy 0.437695 Eh
Thermal correction to Enthalpy 0.438639 Eh
Thermal correction to Gibbs Free Energy 0.373013 Eh
Sum of electronic and zero-point Energies -809.719998 Eh
Sum of electronic and thermal Energies -809.702189 Eh
Sum of electronic and thermal Enthalpies -809.701245 Eh
Sum of electronic and thermal Free Energies -809.766871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6477 -4.0372 0.5441 4.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8755 -133.4924 -115.0340 0.9948 1.0975 1.8065

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