GENERAL INFO

Title: 000211332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.49537005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1738 3.6252 2.2884 5.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6523 -148.0495 -153.9809 -8.8687 -8.1381 -4.6944

JOB |

Energies

Energy Value Units
SCF Done: -1059.49532083 Eh
Zero-point correction 0.456898 Eh
Thermal correction to Energy 0.481650 Eh
Thermal correction to Enthalpy 0.482595 Eh
Thermal correction to Gibbs Free Energy 0.398901 Eh
Sum of electronic and zero-point Energies -1059.038423 Eh
Sum of electronic and thermal Energies -1059.013671 Eh
Sum of electronic and thermal Enthalpies -1059.012726 Eh
Sum of electronic and thermal Free Energies -1059.096420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 4.5435 -0.6077 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9393 -154.2430 -149.4811 10.4050 -3.5573 5.3239

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