GENERAL INFO

Title: 000125284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.49526879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3015 2.7267 -1.0779 6.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8803 -152.6678 -147.6335 -20.5150 26.3717 0.4158

JOB |

Energies

Energy Value Units
SCF Done: -1059.49528780 Eh
Zero-point correction 0.460784 Eh
Thermal correction to Energy 0.484734 Eh
Thermal correction to Enthalpy 0.485678 Eh
Thermal correction to Gibbs Free Energy 0.408540 Eh
Sum of electronic and zero-point Energies -1059.034504 Eh
Sum of electronic and thermal Energies -1059.010554 Eh
Sum of electronic and thermal Enthalpies -1059.009610 Eh
Sum of electronic and thermal Free Energies -1059.086748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2556 -2.7926 1.1318 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3842 -153.2164 -148.0729 21.7528 -27.3439 1.0281

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