GENERAL INFO

Title: 000045676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.030062524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7585 -1.4323 -2.2386 7.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7878 -93.8755 -103.1672 -0.0855 -4.5961 3.0550

JOB |

Energies

Energy Value Units
SCF Done: -844.029964450 Eh
Zero-point correction 0.361564 Eh
Thermal correction to Energy 0.380943 Eh
Thermal correction to Enthalpy 0.381888 Eh
Thermal correction to Gibbs Free Energy 0.314516 Eh
Sum of electronic and zero-point Energies -843.668401 Eh
Sum of electronic and thermal Energies -843.649021 Eh
Sum of electronic and thermal Enthalpies -843.648077 Eh
Sum of electronic and thermal Free Energies -843.715449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9708 -2.3812 -1.6431 6.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4602 -93.8548 -102.3374 -3.7307 -8.1013 -2.5785

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