GENERAL INFO

Title: 000210561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122212
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: -1059.48176879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 -1.2305 -0.0784 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3114 -145.0806 -140.4471 3.1205 4.8499 0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1059.48173805 Eh
Zero-point correction 0.459816 Eh
Thermal correction to Energy 0.483305 Eh
Thermal correction to Enthalpy 0.484250 Eh
Thermal correction to Gibbs Free Energy 0.407445 Eh
Sum of electronic and zero-point Energies -1059.021922 Eh
Sum of electronic and thermal Energies -1058.998433 Eh
Sum of electronic and thermal Enthalpies -1058.997488 Eh
Sum of electronic and thermal Free Energies -1059.074293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5590 -1.1327 0.1183 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2033 -145.6054 -140.6511 -3.9970 5.4556 0.4915

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