GENERAL INFO

Title: 000202142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121393
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: -844.777233129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 -3.1401 2.0420 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3215 -122.6221 -112.5183 2.7198 -1.5725 -2.3606

JOB |

Energies

Energy Value Units
SCF Done: -844.777340657 Eh
Zero-point correction 0.369026 Eh
Thermal correction to Energy 0.388712 Eh
Thermal correction to Enthalpy 0.389656 Eh
Thermal correction to Gibbs Free Energy 0.320437 Eh
Sum of electronic and zero-point Energies -844.408315 Eh
Sum of electronic and thermal Energies -844.388629 Eh
Sum of electronic and thermal Enthalpies -844.387684 Eh
Sum of electronic and thermal Free Energies -844.456904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0663 -3.4645 -1.4594 3.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9958 -122.3706 -113.5108 -1.8705 -1.5428 3.9073

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