GENERAL INFO

Title: 000252827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O2
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: -806.724855629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.8019 0.0000 0.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8838 -106.7742 -111.2815 0.0017 -0.0770 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -806.724855643 Eh
Zero-point correction 0.359800 Eh
Thermal correction to Energy 0.380395 Eh
Thermal correction to Enthalpy 0.381339 Eh
Thermal correction to Gibbs Free Energy 0.308494 Eh
Sum of electronic and zero-point Energies -806.365056 Eh
Sum of electronic and thermal Energies -806.344461 Eh
Sum of electronic and thermal Enthalpies -806.343517 Eh
Sum of electronic and thermal Free Energies -806.416361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8019 0.0000 0.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8834 -106.5469 -111.2819 -0.0001 -0.0027 0.0000

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