GENERAL INFO

Title: 000258871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160699
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: -844.784611568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2643 -2.5324 0.8511 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1302 -116.8084 -110.6250 14.8042 -2.5236 4.5893

JOB |

Energies

Energy Value Units
SCF Done: -844.784720709 Eh
Zero-point correction 0.370421 Eh
Thermal correction to Energy 0.389894 Eh
Thermal correction to Enthalpy 0.390838 Eh
Thermal correction to Gibbs Free Energy 0.320241 Eh
Sum of electronic and zero-point Energies -844.414300 Eh
Sum of electronic and thermal Energies -844.394826 Eh
Sum of electronic and thermal Enthalpies -844.393882 Eh
Sum of electronic and thermal Free Energies -844.464480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3857 2.2654 1.2991 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4320 -115.7113 -112.9819 13.5742 5.0516 -6.0111

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