GENERAL INFO

Title: 000038523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -655.448813391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4179 -0.0075 4.1459 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8269 -90.3797 -98.6874 -1.0205 11.2362 1.6197

JOB |

Energies

Energy Value Units
SCF Done: -655.448789461 Eh
Zero-point correction 0.348769 Eh
Thermal correction to Energy 0.365032 Eh
Thermal correction to Enthalpy 0.365977 Eh
Thermal correction to Gibbs Free Energy 0.305514 Eh
Sum of electronic and zero-point Energies -655.100020 Eh
Sum of electronic and thermal Energies -655.083757 Eh
Sum of electronic and thermal Enthalpies -655.082813 Eh
Sum of electronic and thermal Free Energies -655.143276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 0.0531 -4.1908 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3441 -90.3838 -99.4913 0.9740 -11.5767 1.4346

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