GENERAL INFO

Title: 000211330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1059.49653510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 4.8324 -2.2442 5.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5432 -156.9864 -149.8908 -0.1602 -1.0726 6.8622

JOB |

Energies

Energy Value Units
SCF Done: -1059.49644839 Eh
Zero-point correction 0.457219 Eh
Thermal correction to Energy 0.483553 Eh
Thermal correction to Enthalpy 0.484497 Eh
Thermal correction to Gibbs Free Energy 0.395987 Eh
Sum of electronic and zero-point Energies -1059.039230 Eh
Sum of electronic and thermal Energies -1059.012896 Eh
Sum of electronic and thermal Enthalpies -1059.011952 Eh
Sum of electronic and thermal Free Energies -1059.100461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5794 5.0780 0.3613 5.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8705 -158.2485 -145.9658 6.7761 -0.3731 0.4585

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