GENERAL INFO

Title: 000115607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -920.922795344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9245 4.5726 -0.4066 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6032 -138.2260 -125.6277 -1.7584 0.7772 -4.2147

JOB |

Energies

Energy Value Units
SCF Done: -920.922753101 Eh
Zero-point correction 0.382268 Eh
Thermal correction to Energy 0.402302 Eh
Thermal correction to Enthalpy 0.403246 Eh
Thermal correction to Gibbs Free Energy 0.333680 Eh
Sum of electronic and zero-point Energies -920.540485 Eh
Sum of electronic and thermal Energies -920.520451 Eh
Sum of electronic and thermal Enthalpies -920.519507 Eh
Sum of electronic and thermal Free Energies -920.589073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 -4.4998 0.7106 4.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0097 -138.0814 -125.2596 3.2005 -0.7368 -3.1242

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