GENERAL INFO

Title: 000193544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115946
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: -1059.49483705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 -0.9819 -2.2416 4.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5328 -149.2847 -151.8919 27.4261 0.1686 1.2625

JOB |

Energies

Energy Value Units
SCF Done: -1059.49475339 Eh
Zero-point correction 0.460187 Eh
Thermal correction to Energy 0.484362 Eh
Thermal correction to Enthalpy 0.485306 Eh
Thermal correction to Gibbs Free Energy 0.405789 Eh
Sum of electronic and zero-point Energies -1059.034567 Eh
Sum of electronic and thermal Energies -1059.010391 Eh
Sum of electronic and thermal Enthalpies -1059.009447 Eh
Sum of electronic and thermal Free Energies -1059.088964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2390 0.8808 2.2601 4.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4975 -149.3383 -151.9795 -27.4106 -1.6185 1.5800

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