GENERAL INFO

Title: 000004636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -807.737505474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 0.7138 -1.6752 1.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7634 -108.6339 -115.0466 3.5555 -9.2858 1.8508

JOB |

Energies

Energy Value Units
SCF Done: -807.737432583 Eh
Zero-point correction 0.368028 Eh
Thermal correction to Energy 0.388710 Eh
Thermal correction to Enthalpy 0.389654 Eh
Thermal correction to Gibbs Free Energy 0.318613 Eh
Sum of electronic and zero-point Energies -807.369405 Eh
Sum of electronic and thermal Energies -807.348723 Eh
Sum of electronic and thermal Enthalpies -807.347779 Eh
Sum of electronic and thermal Free Energies -807.418820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 0.4378 1.7632 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7422 -108.0048 -114.6795 -0.6810 -9.3543 0.0436

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