GENERAL INFO

Title: 000054030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -844.838549326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 -1.3314 1.7182 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6449 -112.8382 -113.0723 4.9782 -1.2835 4.9833

JOB |

Energies

Energy Value Units
SCF Done: -844.838563282 Eh
Zero-point correction 0.366028 Eh
Thermal correction to Energy 0.387995 Eh
Thermal correction to Enthalpy 0.388939 Eh
Thermal correction to Gibbs Free Energy 0.311246 Eh
Sum of electronic and zero-point Energies -844.472535 Eh
Sum of electronic and thermal Energies -844.450568 Eh
Sum of electronic and thermal Enthalpies -844.449624 Eh
Sum of electronic and thermal Free Energies -844.527317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5546 0.4571 -2.0795 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8305 -108.1547 -118.0885 -2.3428 -3.7660 0.5168

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