GENERAL INFO

Title: 000286323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O2
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: -886.522508447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4850 -3.1190 -0.3468 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2283 -128.5346 -124.0705 5.4305 -12.7300 9.7027

JOB |

Energies

Energy Value Units
SCF Done: -886.522482331 Eh
Zero-point correction 0.442916 Eh
Thermal correction to Energy 0.466323 Eh
Thermal correction to Enthalpy 0.467268 Eh
Thermal correction to Gibbs Free Energy 0.384878 Eh
Sum of electronic and zero-point Energies -886.079567 Eh
Sum of electronic and thermal Energies -886.056159 Eh
Sum of electronic and thermal Enthalpies -886.055215 Eh
Sum of electronic and thermal Free Energies -886.137604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8572 2.7855 0.3212 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1413 -129.9094 -124.4199 -4.7664 11.6764 11.1015

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