GENERAL INFO

Title: 000216383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126563
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: -844.824640699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4194 2.2296 0.4078 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3656 -111.1072 -118.6869 12.4137 2.8623 -1.2807

JOB |

Energies

Energy Value Units
SCF Done: -844.824620366 Eh
Zero-point correction 0.367541 Eh
Thermal correction to Energy 0.388909 Eh
Thermal correction to Enthalpy 0.389854 Eh
Thermal correction to Gibbs Free Energy 0.314245 Eh
Sum of electronic and zero-point Energies -844.457080 Eh
Sum of electronic and thermal Energies -844.435711 Eh
Sum of electronic and thermal Enthalpies -844.434767 Eh
Sum of electronic and thermal Free Energies -844.510375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 -2.2609 0.2551 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5402 -111.9874 -118.4793 12.4937 -1.5740 2.0573

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