GENERAL INFO

Title: 000070574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3 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: -863.030893379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5564 -0.5735 -2.5539 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9112 -116.5909 -125.8395 -1.4951 7.1451 -0.3751

JOB |

Energies

Energy Value Units
SCF Done: -863.030813384 Eh
Zero-point correction 0.388871 Eh
Thermal correction to Energy 0.409052 Eh
Thermal correction to Enthalpy 0.409997 Eh
Thermal correction to Gibbs Free Energy 0.338696 Eh
Sum of electronic and zero-point Energies -862.641942 Eh
Sum of electronic and thermal Energies -862.621761 Eh
Sum of electronic and thermal Enthalpies -862.620817 Eh
Sum of electronic and thermal Free Energies -862.692117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6494 1.3906 2.1060 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4350 -117.9492 -124.7255 -0.6649 -6.2832 -3.4284

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