GENERAL INFO

Title: 000050705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32737
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: -884.094610447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 -0.8351 3.7248 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8156 -124.7972 -123.6867 -10.8753 9.1403 -2.1639

JOB |

Energies

Energy Value Units
SCF Done: -884.094599922 Eh
Zero-point correction 0.395843 Eh
Thermal correction to Energy 0.418783 Eh
Thermal correction to Enthalpy 0.419727 Eh
Thermal correction to Gibbs Free Energy 0.339786 Eh
Sum of electronic and zero-point Energies -883.698757 Eh
Sum of electronic and thermal Energies -883.675817 Eh
Sum of electronic and thermal Enthalpies -883.674872 Eh
Sum of electronic and thermal Free Energies -883.754814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7131 0.8531 -3.7033 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8170 -125.3199 -124.0729 9.7596 -9.7997 -1.8169

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