GENERAL INFO

Title: 000283076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180562
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: -1059.55150875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3023 -3.0631 1.3779 3.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1430 -144.2828 -150.4177 -11.7498 10.9210 10.5154

JOB |

Energies

Energy Value Units
SCF Done: -1059.55147661 Eh
Zero-point correction 0.466979 Eh
Thermal correction to Energy 0.488533 Eh
Thermal correction to Enthalpy 0.489477 Eh
Thermal correction to Gibbs Free Energy 0.417588 Eh
Sum of electronic and zero-point Energies -1059.084498 Eh
Sum of electronic and thermal Energies -1059.062944 Eh
Sum of electronic and thermal Enthalpies -1059.061999 Eh
Sum of electronic and thermal Free Energies -1059.133888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1770 3.0502 -1.4284 3.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2942 -143.4145 -150.5091 11.2295 -11.3218 10.0259

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