GENERAL INFO

Title: 000201745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121624
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: -844.822606129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9064 -2.1785 -1.5516 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1485 -116.0377 -119.5338 3.1493 5.1831 -0.8461

JOB |

Energies

Energy Value Units
SCF Done: -844.822579608 Eh
Zero-point correction 0.366929 Eh
Thermal correction to Energy 0.388543 Eh
Thermal correction to Enthalpy 0.389487 Eh
Thermal correction to Gibbs Free Energy 0.311705 Eh
Sum of electronic and zero-point Energies -844.455650 Eh
Sum of electronic and thermal Energies -844.434037 Eh
Sum of electronic and thermal Enthalpies -844.433092 Eh
Sum of electronic and thermal Free Energies -844.510875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 2.6330 0.3827 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0112 -117.8955 -118.0746 -4.9349 -1.1635 -1.7470

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