GENERAL INFO

Title: 000057334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35999
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: -920.953098787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6281 -2.0303 -0.6792 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0413 -142.2748 -127.4734 -10.4400 -1.2373 -1.3030

JOB |

Energies

Energy Value Units
SCF Done: -920.953001795 Eh
Zero-point correction 0.383473 Eh
Thermal correction to Energy 0.403052 Eh
Thermal correction to Enthalpy 0.403997 Eh
Thermal correction to Gibbs Free Energy 0.334899 Eh
Sum of electronic and zero-point Energies -920.569529 Eh
Sum of electronic and thermal Energies -920.549949 Eh
Sum of electronic and thermal Enthalpies -920.549005 Eh
Sum of electronic and thermal Free Energies -920.618102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6873 1.8801 0.9855 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7326 -141.7727 -128.4438 9.2135 2.2950 -3.9213

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