GENERAL INFO

Title: 000282178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191496
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: -844.786308358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5957 -3.1057 2.2645 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0194 -113.1071 -113.8855 0.4491 5.3617 1.2032

JOB |

Energies

Energy Value Units
SCF Done: -844.786242208 Eh
Zero-point correction 0.369460 Eh
Thermal correction to Energy 0.388251 Eh
Thermal correction to Enthalpy 0.389195 Eh
Thermal correction to Gibbs Free Energy 0.322487 Eh
Sum of electronic and zero-point Energies -844.416782 Eh
Sum of electronic and thermal Energies -844.397991 Eh
Sum of electronic and thermal Enthalpies -844.397047 Eh
Sum of electronic and thermal Free Energies -844.463755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7246 -3.3419 1.7094 4.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7922 -113.6827 -113.1244 0.1461 4.7850 1.1296

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