GENERAL INFO

Title: 000258874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2
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: -884.035291516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 1.5819 1.6041 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3659 -124.5570 -119.5186 -10.8530 -4.9819 -7.4837

JOB |

Energies

Energy Value Units
SCF Done: -884.035087595 Eh
Zero-point correction 0.397638 Eh
Thermal correction to Energy 0.417891 Eh
Thermal correction to Enthalpy 0.418835 Eh
Thermal correction to Gibbs Free Energy 0.346179 Eh
Sum of electronic and zero-point Energies -883.637450 Eh
Sum of electronic and thermal Energies -883.617196 Eh
Sum of electronic and thermal Enthalpies -883.616252 Eh
Sum of electronic and thermal Free Energies -883.688909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 1.7209 1.3981 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4292 -127.0103 -117.7118 -10.8598 -3.0755 -6.7048

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