GENERAL INFO

Title: 000280044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3O3
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: -897.995390286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5647 -3.4895 0.9501 3.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0906 -114.4696 -112.3980 -11.0758 -0.2863 10.7351

JOB |

Energies

Energy Value Units
SCF Done: -897.995400750 Eh
Zero-point correction 0.353351 Eh
Thermal correction to Energy 0.375680 Eh
Thermal correction to Enthalpy 0.376625 Eh
Thermal correction to Gibbs Free Energy 0.298714 Eh
Sum of electronic and zero-point Energies -897.642050 Eh
Sum of electronic and thermal Energies -897.619720 Eh
Sum of electronic and thermal Enthalpies -897.618776 Eh
Sum of electronic and thermal Free Energies -897.696687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7257 -0.1715 -3.5383 3.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2819 -106.2514 -122.5094 4.3007 10.2874 8.9239

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