GENERAL INFO

Title: 000202737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.139258346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0159 2.4240 -0.0309 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3379 -114.7679 -131.0862 5.3807 -0.4400 -1.9879

JOB |

Energies

Energy Value Units
SCF Done: -943.139264095 Eh
Zero-point correction 0.411328 Eh
Thermal correction to Energy 0.434624 Eh
Thermal correction to Enthalpy 0.435568 Eh
Thermal correction to Gibbs Free Energy 0.355515 Eh
Sum of electronic and zero-point Energies -942.727936 Eh
Sum of electronic and thermal Energies -942.704640 Eh
Sum of electronic and thermal Enthalpies -942.703696 Eh
Sum of electronic and thermal Free Energies -942.783749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5840 -2.0748 -0.3081 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0664 -113.3490 -129.9481 3.0444 0.5049 5.0288

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