GENERAL INFO

Title: 000047550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31258
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: -923.287513569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1810 -0.2018 -0.5467 1.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5700 -122.4493 -125.8051 0.2699 -0.2797 4.0314

JOB |

Energies

Energy Value Units
SCF Done: -923.287499291 Eh
Zero-point correction 0.422788 Eh
Thermal correction to Energy 0.446151 Eh
Thermal correction to Enthalpy 0.447095 Eh
Thermal correction to Gibbs Free Energy 0.365000 Eh
Sum of electronic and zero-point Energies -922.864711 Eh
Sum of electronic and thermal Energies -922.841348 Eh
Sum of electronic and thermal Enthalpies -922.840404 Eh
Sum of electronic and thermal Free Energies -922.922500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1863 -0.1960 0.5374 1.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0640 -122.1994 -126.0730 -0.3569 -0.2249 -3.8952

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