GENERAL INFO

Title: 000152662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98613
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: -882.882669992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 -0.1111 -1.5376 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5344 -115.9857 -129.7099 3.7525 -4.5151 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -882.882734111 Eh
Zero-point correction 0.372893 Eh
Thermal correction to Energy 0.394393 Eh
Thermal correction to Enthalpy 0.395337 Eh
Thermal correction to Gibbs Free Energy 0.321356 Eh
Sum of electronic and zero-point Energies -882.509841 Eh
Sum of electronic and thermal Energies -882.488341 Eh
Sum of electronic and thermal Enthalpies -882.487397 Eh
Sum of electronic and thermal Free Energies -882.561378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 0.8304 1.3691 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3919 -119.7544 -126.7445 -3.2344 -0.9540 -6.1076

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