GENERAL INFO

Title: 000058434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -884.090328559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 -1.1915 2.3546 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5237 -117.3326 -123.4504 -0.3635 -6.9601 3.6820

JOB |

Energies

Energy Value Units
SCF Done: -884.090292140 Eh
Zero-point correction 0.394381 Eh
Thermal correction to Energy 0.417761 Eh
Thermal correction to Enthalpy 0.418705 Eh
Thermal correction to Gibbs Free Energy 0.335890 Eh
Sum of electronic and zero-point Energies -883.695911 Eh
Sum of electronic and thermal Energies -883.672531 Eh
Sum of electronic and thermal Enthalpies -883.671587 Eh
Sum of electronic and thermal Free Energies -883.754402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 -0.2045 -2.6316 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0876 -115.9156 -125.3276 2.6269 -5.4635 -0.2671

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