GENERAL INFO

Title: 000056956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 3
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: -1059.74198315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 1.2470 -0.8325 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9344 -151.8914 -143.6936 -3.2277 -5.6567 4.3640

JOB |

Energies

Energy Value Units
SCF Done: -1059.74196119 Eh
Zero-point correction 0.471503 Eh
Thermal correction to Energy 0.498515 Eh
Thermal correction to Enthalpy 0.499459 Eh
Thermal correction to Gibbs Free Energy 0.412107 Eh
Sum of electronic and zero-point Energies -1059.270458 Eh
Sum of electronic and thermal Energies -1059.243446 Eh
Sum of electronic and thermal Enthalpies -1059.242502 Eh
Sum of electronic and thermal Free Energies -1059.329854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 -0.7996 1.2654 1.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5593 -147.3712 -149.2113 5.4856 1.5729 5.8585

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