GENERAL INFO

Title: 000156206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.322187621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4269 1.0098 -2.4361 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2760 -116.9009 -126.2010 2.5002 -1.8318 7.2492

JOB |

Energies

Energy Value Units
SCF Done: -923.322169133 Eh
Zero-point correction 0.421267 Eh
Thermal correction to Energy 0.446063 Eh
Thermal correction to Enthalpy 0.447007 Eh
Thermal correction to Gibbs Free Energy 0.363815 Eh
Sum of electronic and zero-point Energies -922.900902 Eh
Sum of electronic and thermal Energies -922.876107 Eh
Sum of electronic and thermal Enthalpies -922.875162 Eh
Sum of electronic and thermal Free Energies -922.958354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5643 -0.5141 -2.5058 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3162 -113.2897 -130.3938 0.8290 -3.7164 -2.1091

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