GENERAL INFO

Title: 000285668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O3
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: -919.953266788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6807 -5.7026 5.7092 8.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8438 -122.4168 -124.2887 -14.7322 -7.9820 5.2576

JOB |

Energies

Energy Value Units
SCF Done: -919.953419532 Eh
Zero-point correction 0.380082 Eh
Thermal correction to Energy 0.396904 Eh
Thermal correction to Enthalpy 0.397848 Eh
Thermal correction to Gibbs Free Energy 0.337466 Eh
Sum of electronic and zero-point Energies -919.573337 Eh
Sum of electronic and thermal Energies -919.556516 Eh
Sum of electronic and thermal Enthalpies -919.555572 Eh
Sum of electronic and thermal Free Energies -919.615954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5667 5.8411 -5.6408 8.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0531 -123.5360 -124.3178 14.8819 7.9165 4.8683

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