GENERAL INFO

Title: 000105246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 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: -986.950858635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 0.8737 0.2882 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6144 -134.7452 -143.1546 0.8984 3.1566 3.5846

JOB |

Energies

Energy Value Units
SCF Done: -986.950828659 Eh
Zero-point correction 0.509912 Eh
Thermal correction to Energy 0.538165 Eh
Thermal correction to Enthalpy 0.539110 Eh
Thermal correction to Gibbs Free Energy 0.445757 Eh
Sum of electronic and zero-point Energies -986.440917 Eh
Sum of electronic and thermal Energies -986.412663 Eh
Sum of electronic and thermal Enthalpies -986.411719 Eh
Sum of electronic and thermal Free Energies -986.505072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 -0.9021 0.0213 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9453 -133.2469 -144.4457 1.7839 -2.8538 -0.5898

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