GENERAL INFO

Title: 000057259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36029
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: -808.942249806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 3.7692 0.8182 3.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6131 -114.9244 -120.6848 -1.4794 5.1115 3.9073

JOB |

Energies

Energy Value Units
SCF Done: -808.942243482 Eh
Zero-point correction 0.391148 Eh
Thermal correction to Energy 0.412904 Eh
Thermal correction to Enthalpy 0.413848 Eh
Thermal correction to Gibbs Free Energy 0.335232 Eh
Sum of electronic and zero-point Energies -808.551096 Eh
Sum of electronic and thermal Energies -808.529340 Eh
Sum of electronic and thermal Enthalpies -808.528396 Eh
Sum of electronic and thermal Free Energies -808.607012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 3.5620 -1.4779 3.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4449 -116.5897 -119.6133 2.9433 4.3074 -4.2127

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