GENERAL INFO

Title: 000027402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2
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: -712.212523097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 -0.9921 -0.5066 1.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7189 -74.6493 -100.0430 3.5206 3.3760 1.0077

JOB |

Energies

Energy Value Units
SCF Done: -712.212492776 Eh
Zero-point correction 0.316462 Eh
Thermal correction to Energy 0.335048 Eh
Thermal correction to Enthalpy 0.335992 Eh
Thermal correction to Gibbs Free Energy 0.269676 Eh
Sum of electronic and zero-point Energies -711.896031 Eh
Sum of electronic and thermal Energies -711.877445 Eh
Sum of electronic and thermal Enthalpies -711.876500 Eh
Sum of electronic and thermal Free Energies -711.942817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4200 -1.0298 0.4030 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9444 -74.5664 -99.8717 -3.4657 2.9667 1.1960

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