GENERAL INFO

Title: 000133536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -713.476870581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2926 -0.0053 1.2207 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5740 -114.3065 -96.3991 0.0193 -6.2572 -0.0785

JOB |

Energies

Energy Value Units
SCF Done: -713.476873317 Eh
Zero-point correction 0.341523 Eh
Thermal correction to Energy 0.359772 Eh
Thermal correction to Enthalpy 0.360716 Eh
Thermal correction to Gibbs Free Energy 0.292088 Eh
Sum of electronic and zero-point Energies -713.135350 Eh
Sum of electronic and thermal Energies -713.117101 Eh
Sum of electronic and thermal Enthalpies -713.116157 Eh
Sum of electronic and thermal Free Energies -713.184785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2901 0.0000 1.2253 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8467 -114.3068 -96.3878 -0.0001 6.4812 -0.0023

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