GENERAL INFO

Title: 000218710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.833630409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 0.3046 -2.2542 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8809 -116.2639 -126.3224 3.8634 -7.5500 2.3443

JOB |

Energies

Energy Value Units
SCF Done: -844.833601740 Eh
Zero-point correction 0.367346 Eh
Thermal correction to Energy 0.388626 Eh
Thermal correction to Enthalpy 0.389570 Eh
Thermal correction to Gibbs Free Energy 0.314452 Eh
Sum of electronic and zero-point Energies -844.466255 Eh
Sum of electronic and thermal Energies -844.444976 Eh
Sum of electronic and thermal Enthalpies -844.444032 Eh
Sum of electronic and thermal Free Energies -844.519150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 -2.4068 0.1575 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5519 -123.9192 -116.4180 10.9705 -2.3719 1.8045

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