GENERAL INFO

Title: 000050638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32783
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: -882.902170150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4176 3.2146 -1.0885 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8945 -121.4027 -119.7840 10.2586 5.4081 -0.6450

JOB |

Energies

Energy Value Units
SCF Done: -882.902007998 Eh
Zero-point correction 0.375826 Eh
Thermal correction to Energy 0.395404 Eh
Thermal correction to Enthalpy 0.396348 Eh
Thermal correction to Gibbs Free Energy 0.325834 Eh
Sum of electronic and zero-point Energies -882.526182 Eh
Sum of electronic and thermal Energies -882.506604 Eh
Sum of electronic and thermal Enthalpies -882.505660 Eh
Sum of electronic and thermal Free Energies -882.576174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4238 -3.3427 0.5580 4.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9746 -120.7554 -120.6049 6.9597 -9.8857 0.9336

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