GENERAL INFO

Title: 000057252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 1
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: -808.934042924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 -1.5092 -4.0319 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3609 -107.6785 -124.9287 -0.2213 -5.6377 2.3069

JOB |

Energies

Energy Value Units
SCF Done: -808.934040207 Eh
Zero-point correction 0.389961 Eh
Thermal correction to Energy 0.411980 Eh
Thermal correction to Enthalpy 0.412925 Eh
Thermal correction to Gibbs Free Energy 0.336535 Eh
Sum of electronic and zero-point Energies -808.544080 Eh
Sum of electronic and thermal Energies -808.522060 Eh
Sum of electronic and thermal Enthalpies -808.521116 Eh
Sum of electronic and thermal Free Energies -808.597506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2664 -1.9404 3.8435 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1061 -107.3928 -125.7467 0.6145 -4.5491 -0.3756

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