GENERAL INFO

Title: 000035896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.656875873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 0.7980 2.7233 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3807 -108.1954 -116.2955 0.3176 -1.6421 2.5441

JOB |

Energies

Energy Value Units
SCF Done: -843.656910175 Eh
Zero-point correction 0.346935 Eh
Thermal correction to Energy 0.366198 Eh
Thermal correction to Enthalpy 0.367142 Eh
Thermal correction to Gibbs Free Energy 0.298535 Eh
Sum of electronic and zero-point Energies -843.309975 Eh
Sum of electronic and thermal Energies -843.290712 Eh
Sum of electronic and thermal Enthalpies -843.289768 Eh
Sum of electronic and thermal Free Energies -843.358375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8147 1.4771 -2.4521 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6650 -107.6976 -117.1834 0.0398 -1.6604 -0.0346

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