GENERAL INFO

Title: 000297730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O2
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: -885.336458259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0154 -1.4423 0.5759 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9276 -144.2363 -121.7261 29.8986 0.4866 -0.3547

JOB |

Energies

Energy Value Units
SCF Done: -885.336307557 Eh
Zero-point correction 0.420314 Eh
Thermal correction to Energy 0.441869 Eh
Thermal correction to Enthalpy 0.442813 Eh
Thermal correction to Gibbs Free Energy 0.368570 Eh
Sum of electronic and zero-point Energies -884.915993 Eh
Sum of electronic and thermal Energies -884.894439 Eh
Sum of electronic and thermal Enthalpies -884.893495 Eh
Sum of electronic and thermal Free Energies -884.967738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 -1.4590 0.4164 3.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3051 -143.0072 -122.0222 30.2573 4.5600 -2.9281

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