GENERAL INFO

Title: 000047248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.244975721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1951 -2.9117 0.4497 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
40.0724 -92.3879 -99.6388 -18.9237 2.8859 -6.0746

JOB |

Energies

Energy Value Units
SCF Done: -845.244940249 Eh
Zero-point correction 0.384645 Eh
Thermal correction to Energy 0.402856 Eh
Thermal correction to Enthalpy 0.403800 Eh
Thermal correction to Gibbs Free Energy 0.336470 Eh
Sum of electronic and zero-point Energies -844.860296 Eh
Sum of electronic and thermal Energies -844.842085 Eh
Sum of electronic and thermal Enthalpies -844.841141 Eh
Sum of electronic and thermal Free Energies -844.908471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7576 -2.7793 -0.1969 2.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
39.0326 -90.1995 -101.8886 -18.2729 -3.3431 -3.6109

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