GENERAL INFO

Title: 000050791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32680
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: -884.104365957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0989 4.3553 -1.2918 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5036 -114.5497 -126.0687 -18.6233 -4.9531 0.7333

JOB |

Energies

Energy Value Units
SCF Done: -884.104338850 Eh
Zero-point correction 0.394382 Eh
Thermal correction to Energy 0.417270 Eh
Thermal correction to Enthalpy 0.418214 Eh
Thermal correction to Gibbs Free Energy 0.341304 Eh
Sum of electronic and zero-point Energies -883.709957 Eh
Sum of electronic and thermal Energies -883.687069 Eh
Sum of electronic and thermal Enthalpies -883.686125 Eh
Sum of electronic and thermal Free Energies -883.763035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4191 -4.1616 1.3677 5.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7077 -117.5334 -126.1265 17.8967 4.2888 0.1793

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