GENERAL INFO

Title: 000050812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 2
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: -882.910424666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 3.2546 -0.7640 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1350 -119.1926 -123.5114 -14.7482 1.7761 2.6376

JOB |

Energies

Energy Value Units
SCF Done: -882.910171538 Eh
Zero-point correction 0.376535 Eh
Thermal correction to Energy 0.396005 Eh
Thermal correction to Enthalpy 0.396949 Eh
Thermal correction to Gibbs Free Energy 0.326328 Eh
Sum of electronic and zero-point Energies -882.533637 Eh
Sum of electronic and thermal Energies -882.514166 Eh
Sum of electronic and thermal Enthalpies -882.513222 Eh
Sum of electronic and thermal Free Energies -882.583843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6854 2.9372 1.5667 4.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0293 -118.5683 -124.8224 14.1470 5.0830 -1.5670

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