GENERAL INFO

Title: 000287840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.66937905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6005 3.0705 2.6063 4.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8988 -154.6120 -166.2912 12.6789 17.2877 -2.5155

JOB |

Energies

Energy Value Units
SCF Done: -1134.66932347 Eh
Zero-point correction 0.466791 Eh
Thermal correction to Energy 0.491898 Eh
Thermal correction to Enthalpy 0.492842 Eh
Thermal correction to Gibbs Free Energy 0.409023 Eh
Sum of electronic and zero-point Energies -1134.202532 Eh
Sum of electronic and thermal Energies -1134.177426 Eh
Sum of electronic and thermal Enthalpies -1134.176482 Eh
Sum of electronic and thermal Free Energies -1134.260301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7803 4.0307 1.3874 4.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6412 -170.2389 -156.5889 -17.5867 1.6574 -0.4247

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