GENERAL INFO

Title: 000050703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32748
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: -884.100249594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8694 -2.8241 2.5237 4.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4743 -115.4835 -124.6721 -19.5598 10.9220 -2.1448

JOB |

Energies

Energy Value Units
SCF Done: -884.100245897 Eh
Zero-point correction 0.394890 Eh
Thermal correction to Energy 0.417840 Eh
Thermal correction to Enthalpy 0.418784 Eh
Thermal correction to Gibbs Free Energy 0.339489 Eh
Sum of electronic and zero-point Energies -883.705356 Eh
Sum of electronic and thermal Energies -883.682406 Eh
Sum of electronic and thermal Enthalpies -883.681462 Eh
Sum of electronic and thermal Free Energies -883.760757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 2.8039 -2.5484 4.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8689 -114.4919 -125.2549 20.2597 -11.1828 -2.2291

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