GENERAL INFO

Title: 000060332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -813.713658200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 0.5495 3.9529 4.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3530 -114.8452 -123.9526 -2.6703 8.4840 2.8521

JOB |

Energies

Energy Value Units
SCF Done: -813.713575074 Eh
Zero-point correction 0.477264 Eh
Thermal correction to Energy 0.502725 Eh
Thermal correction to Enthalpy 0.503669 Eh
Thermal correction to Gibbs Free Energy 0.418058 Eh
Sum of electronic and zero-point Energies -813.236311 Eh
Sum of electronic and thermal Energies -813.210850 Eh
Sum of electronic and thermal Enthalpies -813.209906 Eh
Sum of electronic and thermal Free Energies -813.295517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.5655 3.9993 4.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9621 -114.3790 -125.0909 -1.9719 8.7123 2.3735

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