GENERAL INFO

Title: 000202859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.177794412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0984 0.2856 3.0488 3.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6946 -100.2928 -106.3676 -0.0867 1.3509 -3.2347

JOB |

Energies

Energy Value Units
SCF Done: -713.177758620 Eh
Zero-point correction 0.326346 Eh
Thermal correction to Energy 0.342807 Eh
Thermal correction to Enthalpy 0.343751 Eh
Thermal correction to Gibbs Free Energy 0.281404 Eh
Sum of electronic and zero-point Energies -712.851413 Eh
Sum of electronic and thermal Energies -712.834952 Eh
Sum of electronic and thermal Enthalpies -712.834007 Eh
Sum of electronic and thermal Free Energies -712.896355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1033 1.6309 2.5892 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3715 -104.3904 -102.6622 0.6378 0.8467 -4.5453

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