GENERAL INFO

Title: 000005411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.826971864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2175 3.6074 -0.9077 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3615 -115.9387 -118.9889 6.4204 -4.8200 1.4726

JOB |

Energies

Energy Value Units
SCF Done: -844.826968864 Eh
Zero-point correction 0.366970 Eh
Thermal correction to Energy 0.388729 Eh
Thermal correction to Enthalpy 0.389673 Eh
Thermal correction to Gibbs Free Energy 0.313353 Eh
Sum of electronic and zero-point Energies -844.459999 Eh
Sum of electronic and thermal Energies -844.438240 Eh
Sum of electronic and thermal Enthalpies -844.437296 Eh
Sum of electronic and thermal Free Energies -844.513616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2037 -3.6184 0.9275 5.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1353 -116.2979 -119.0654 -6.4918 4.5137 1.6126

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