GENERAL INFO

Title: 000042315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31982
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: -882.885268541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1824 2.7814 -0.2749 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6034 -120.9851 -123.2429 -1.5924 3.8091 -0.5307

JOB |

Energies

Energy Value Units
SCF Done: -882.885238457 Eh
Zero-point correction 0.373051 Eh
Thermal correction to Energy 0.393771 Eh
Thermal correction to Enthalpy 0.394715 Eh
Thermal correction to Gibbs Free Energy 0.322039 Eh
Sum of electronic and zero-point Energies -882.512187 Eh
Sum of electronic and thermal Energies -882.491468 Eh
Sum of electronic and thermal Enthalpies -882.490523 Eh
Sum of electronic and thermal Free Energies -882.563199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4922 2.7547 -0.1136 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6985 -120.9357 -123.0171 0.9152 3.9656 -0.2160

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