GENERAL INFO

Title: 000209879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122673
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: -808.934148411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1150 3.5261 -0.5645 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2437 -126.9519 -109.4642 -0.3967 0.5114 0.0512

JOB |

Energies

Energy Value Units
SCF Done: -808.934153429 Eh
Zero-point correction 0.389192 Eh
Thermal correction to Energy 0.411392 Eh
Thermal correction to Enthalpy 0.412337 Eh
Thermal correction to Gibbs Free Energy 0.335562 Eh
Sum of electronic and zero-point Energies -808.544961 Eh
Sum of electronic and thermal Energies -808.522761 Eh
Sum of electronic and thermal Enthalpies -808.521817 Eh
Sum of electronic and thermal Free Energies -808.598592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 -3.5004 -0.6651 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6243 -125.9350 -109.6593 -3.1778 -0.4731 -0.8092

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