GENERAL INFO

Title: 000052654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 1
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: -772.027892263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4722 -1.2938 -0.2190 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8410 -114.8169 -106.1074 5.3863 -2.6389 1.0277

JOB |

Energies

Energy Value Units
SCF Done: -772.027757815 Eh
Zero-point correction 0.413869 Eh
Thermal correction to Energy 0.430791 Eh
Thermal correction to Enthalpy 0.431735 Eh
Thermal correction to Gibbs Free Energy 0.367158 Eh
Sum of electronic and zero-point Energies -771.613889 Eh
Sum of electronic and thermal Energies -771.596967 Eh
Sum of electronic and thermal Enthalpies -771.596022 Eh
Sum of electronic and thermal Free Energies -771.660599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4854 -1.2875 -0.0258 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7998 -114.0283 -106.7893 -4.6583 -3.6171 -2.5263

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