GENERAL INFO

Title: 000038841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24685
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: -884.070187390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2117 -1.3867 2.1065 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9833 -120.5621 -122.9169 11.7519 -14.1376 -1.7266

JOB |

Energies

Energy Value Units
SCF Done: -884.070104170 Eh
Zero-point correction 0.394295 Eh
Thermal correction to Energy 0.416455 Eh
Thermal correction to Enthalpy 0.417399 Eh
Thermal correction to Gibbs Free Energy 0.339507 Eh
Sum of electronic and zero-point Energies -883.675809 Eh
Sum of electronic and thermal Energies -883.653649 Eh
Sum of electronic and thermal Enthalpies -883.652705 Eh
Sum of electronic and thermal Free Energies -883.730597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 2.1030 1.3973 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3927 -119.5316 -124.4678 16.0140 8.1289 -0.1168

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